CID 16727987

Schembl7993123

Structural Information

Molecular Formula
C31H42N4O6S
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)OC)O)(C)C
InChI
InChI=1S/C31H42N4O6S/c1-19(2)24(34-30(40)41-6)27(37)33-23(16-21-13-8-7-9-14-21)25(36)29(39)35-18-42-31(4,5)26(35)28(38)32-17-22-15-11-10-12-20(22)3/h7-15,19,23-26,36H,16-18H2,1-6H3,(H,32,38)(H,33,37)(H,34,40)/t23-,24-,25-,26+/m0/s1
InChIKey
WHVGLDHHVUOHAY-ASDGIDEWSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

598.28253 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.28981 241.9
[M+Na]+ 621.27175 237.9
[M-H]- 597.27525 246.6
[M+NH4]+ 616.31635 244.5
[M+K]+ 637.24569 237.4
[M+H-H2O]+ 581.27979 233.8
[M+HCOO]- 643.28073 248.8
[M+CH3COO]- 657.29638 264.2
[M+Na-2H]- 619.25720 233.4
[M]+ 598.28198 243.6
[M]- 598.28308 243.6
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.