CID 16727993

Schembl7996562

Structural Information

Molecular Formula
C31H42N4O5S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)C)O)(C)C
InChI
InChI=1S/C31H42N4O5S/c1-19(2)25(33-21(4)36)28(38)34-24(16-22-13-8-7-9-14-22)26(37)30(40)35-18-41-31(5,6)27(35)29(39)32-17-23-15-11-10-12-20(23)3/h7-15,19,24-27,37H,16-18H2,1-6H3,(H,32,39)(H,33,36)(H,34,38)/t24-,25-,26-,27+/m0/s1
InChIKey
DGHRKGLNYDBYLL-YIPNQBBMSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

582.2876 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.29488 239.4
[M+Na]+ 605.27682 235.8
[M-H]- 581.28032 244.2
[M+NH4]+ 600.32142 242.8
[M+K]+ 621.25076 234.3
[M+H-H2O]+ 565.28486 231.4
[M+HCOO]- 627.28580 246.1
[M+CH3COO]- 641.30145 262.7
[M+Na-2H]- 603.26227 230.4
[M]+ 582.28705 239.9
[M]- 582.28815 239.9
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

patents stripe