CID 172638719

Cbp-1018

Structural Information

Molecular Formula
C132H192N30O38S
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)CC(C4=O)SC[C@@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)C5=CC=C(C=C5)NCC6=CNC7=NC(=NC(=O)C7=N6)N)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC8=CC=C(C=C8)CNC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C132H192N30O38S/c1-15-73(8)108(94(198-13)63-99(166)161-59-29-36-93(161)110(199-14)74(9)113(176)143-75(10)109(174)79-30-18-16-19-31-79)159(11)124(187)105(71(4)5)156-122(185)107(72(6)7)160(12)132(197)200-68-78-42-46-82(47-43-78)145-115(178)86(35-28-57-138-129(136)194)149-120(183)104(70(2)3)155-97(164)37-20-17-27-58-162-100(167)64-95(123(162)186)201-69-92(119(182)147-84(111(134)175)32-22-25-55-137-96(163)52-50-88(126(190)191)150-114(177)80-44-48-81(49-45-80)140-66-83-67-141-112-106(144-83)121(184)158-128(135)157-112)152-116(179)85(33-21-24-54-133)148-118(181)91(62-103(172)173)151-117(180)90(61-102(170)171)146-98(165)60-76-38-40-77(41-39-76)65-142-130(195)139-56-26-23-34-87(125(188)189)153-131(196)154-89(127(192)193)51-53-101(168)169/h16,18-19,30-31,38-49,67,70-75,84-95,104-105,107-110,140,174H,15,17,20-29,32-37,50-66,68-69,133H2,1-14H3,(H2,134,175)(H,137,163)(H,143,176)(H,145,178)(H,146,165)(H,147,182)(H,148,181)(H,149,183)(H,150,177)(H,151,180)(H,152,179)(H,155,164)(H,156,185)(H,168,169)(H,170,171)(H,172,173)(H,188,189)(H,190,191)(H,192,193)(H3,136,138,194)(H2,139,142,195)(H2,153,154,196)(H3,135,141,157,158,184)/t73-,74+,75+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95?,104-,105-,107-,108-,109+,110+/m0/s1
InChIKey
AIUTZMZRGHJDBD-KMSGGSMTSA-N
Compound name
(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-8H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2837.3735 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2838.3808 433.0
[M+Na]+ 2860.3627 412.1
[M-H]- 2836.3662 433.9
[M+NH4]+ 2855.4073 419.6
[M+K]+ 2876.3367 411.8
[M+H-H2O]+ 2820.3708 402.7
[M+HCOO]- 2882.3717 414.2
[M+CH3COO]- 2896.3874 410.6
[M+Na-2H]- 2858.3482 445.6
[M]+ 2837.3730 361.9
[M]- 2837.3740 361.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.