CID 485974

(4r)-3-[(2s,3s)-3-[[(2s)-2-[[(2s)-2-acetamido-3-(1h-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-n-[(2s)-3-methyl-2-(2-methylhydrazino)butanoyl]thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C40H56N8O7S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC([C@H]2C(=O)NC(=O)[C@H](C(C)C)NNC)(C)C)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)C
InChI
InChI=1S/C40H56N8O7S/c1-22(2)31(45-35(51)30(43-24(5)49)19-26-20-42-28-17-13-12-16-27(26)28)36(52)44-29(18-25-14-10-9-11-15-25)33(50)39(55)48-21-56-40(6,7)34(48)38(54)46-37(53)32(23(3)4)47-41-8/h9-17,20,22-23,29-34,41-42,47,50H,18-19,21H2,1-8H3,(H,43,49)(H,44,52)(H,45,51)(H,46,53,54)/t29-,30-,31-,32-,33-,34+/m0/s1
InChIKey
ASTBDNMHTQSJAL-SKYWUHBASA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2S)-3-methyl-2-(2-methylhydrazinyl)butanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.3993 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.40658 269.9
[M+Na]+ 815.38852 274.7
[M-H]- 791.39202 275.8
[M+NH4]+ 810.43312 275.2
[M+K]+ 831.36246 270.8
[M+H-H2O]+ 775.39656 248.1
[M+HCOO]- 837.39750 275.5
[M+CH3COO]- 851.41315 278.1
[M+Na-2H]- 813.37397 297.4
[M]+ 792.39875 319.9
[M]- 792.39985 319.9
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.