CID 44344173

Mk-852

Structural Information

Molecular Formula
C34H47N9O12S3
SMILES
CC(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C(NC(=O)[C@H]2C(SCN2C(=O)[C@@H](NC1=O)CC(=O)N)(C)C)CC3=CC=C(C=C3)CN)CC(=O)O)C(=O)O
InChI
InChI=1S/C34H47N9O12S3/c1-16(44)38-22-13-57-58-14-23(33(54)55)42-29(50)20(10-26(47)48)39-25(46)12-37-28(49)19(8-17-4-6-18(11-35)7-5-17)40-31(52)27-34(2,3)56-15-43(27)32(53)21(9-24(36)45)41-30(22)51/h4-7,19-23,27H,8-15,35H2,1-3H3,(H2,36,45)(H,37,49)(H,38,44)(H,39,46)(H,40,52)(H,41,51)(H,42,50)(H,47,48)(H,54,55)/t19?,20-,21-,22+,23+,27-/m0/s1
InChIKey
IHTQUFFCUYSOIH-JUXWROAHSA-N
Compound name
(3S,6S,11S,14S,23S)-6-acetamido-20-[[4-(aminomethyl)phenyl]methyl]-3-(2-amino-2-oxoethyl)-14-(carboxymethyl)-24,24-dimethyl-2,5,13,16,19,22-hexaoxo-8,9,25-trithia-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

869.2506 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.25788 252.4
[M+Na]+ 892.23982 258.5
[M-H]- 868.24332 245.0
[M+NH4]+ 887.28442 252.1
[M+K]+ 908.21376 241.0
[M+H-H2O]+ 852.24786 226.4
[M+HCOO]- 914.24880 253.1
[M+CH3COO]- 928.26445 256.3
[M+Na-2H]- 890.22527 261.4
[M]+ 869.25005 272.2
[M]- 869.25115 272.2
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.