CID 176457307

Stp1-e1p47

Structural Information

Molecular Formula
C123H167N23O23
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@H]6CC(=O)CNCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC6=O)CC7=CC=CC=C7)CC8=CNC9=CC=CC=C98)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N
InChI
InChI=1S/C123H167N23O23/c1-13-72(11)105(144-107(152)85(125)59-77-63-127-86-39-24-21-36-82(77)86)121(166)141-93(55-69(5)6)111(156)133-91(49-50-102(150)151)109(154)135-95(58-76-45-47-80(147)48-46-76)113(158)134-92(54-68(3)4)112(157)137-98(61-79-65-129-88-41-26-23-38-84(79)88)117(162)132-90(42-27-29-51-124)110(155)143-104(71(9)10)122(167)146-53-31-44-100(146)119(164)140-96(57-75-34-19-16-20-35-75)115(160)139-99-62-81(148)66-126-52-30-28-43-89(108(153)130-67-101(149)142-103(70(7)8)120(165)145-106(123(168)169)73(12)14-2)131-116(161)97(60-78-64-128-87-40-25-22-37-83(78)87)138-114(159)94(136-118(99)163)56-74-32-17-15-18-33-74/h15-26,32-41,45-48,63-65,68-73,85,89-100,103-106,126-129,147H,13-14,27-31,42-44,49-62,66-67,124-125H2,1-12H3,(H,130,153)(H,131,161)(H,132,162)(H,133,156)(H,134,158)(H,135,154)(H,136,163)(H,137,157)(H,138,159)(H,139,160)(H,140,164)(H,141,166)(H,142,149)(H,143,155)(H,144,152)(H,145,165)(H,150,151)(H,168,169)/t72-,73-,85-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,103-,104-,105-,106-/m0/s1
InChIKey
KRELQDMEEKBPSC-OVDABMPJSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[2-[[(2S,5S,8S,17S)-17-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-2-benzyl-5-(1H-indol-3-ylmethyl)-3,6,15,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2334.2605 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2335.2678 369.2
[M+Na]+ 2357.2497 360.3
[M-H]- 2333.2532 375.1
[M+NH4]+ 2352.2943 364.8
[M+K]+ 2373.2237 357.8
[M+H-H2O]+ 2317.2578 334.7
[M+HCOO]- 2379.2587 361.2
[M+CH3COO]- 2393.2744 359.7
[M+Na-2H]- 2355.2352 397.6
[M]+ 2334.2600 360.9
[M]- 2334.2610 360.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.