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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.