CID 485976

(4r)-3-[(2s,3s)-3-[[(2s)-2-[[(2s)-2-acetamido-3-phenyl-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
C38H55N7O7S
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=CC=CC=C3)NC(=O)C
InChI
InChI=1S/C38H55N7O7S/c1-22(2)29(42-33(48)28(40-24(5)46)20-26-17-13-10-14-18-26)34(49)41-27(19-25-15-11-9-12-16-25)31(47)37(52)45-21-53-38(6,7)32(45)36(51)43-35(50)30(23(3)4)44-39-8/h9-18,22-23,27-32,39,44,47H,19-21H2,1-8H3,(H,40,46)(H,41,49)(H,42,48)(H,43,50,51)/t27-,28-,29-,30-,31-,32+/m0/s1
InChIKey
NVYKWCNJHSPBHZ-VRBLGLBQSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]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

753.38837 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.39565 266.4
[M+Na]+ 776.37759 270.5
[M-H]- 752.38109 272.5
[M+NH4]+ 771.42219 271.4
[M+K]+ 792.35153 263.7
[M+H-H2O]+ 736.38563 244.8
[M+HCOO]- 798.38657 271.9
[M+CH3COO]- 812.40222 301.6
[M+Na-2H]- 774.36304 299.7
[M]+ 753.38782 315.2
[M]- 753.38892 315.2
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.