CID 49768160

Benzyl n-[2-[[(1s,2s)-1-benzyl-3-[(4r)-5,5-dimethyl-4-(o-tolylmethylcarbamoyl)thiazolidin-3-yl]-2-hydroxy-3-oxo-propyl]carbamoyl]phenyl]carbamate

Structural Information

Molecular Formula
C39H42N4O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4NC(=O)OCC5=CC=CC=C5)O)(C)C
InChI
InChI=1S/C39H42N4O6S/c1-26-14-10-11-19-29(26)23-40-36(46)34-39(2,3)50-25-43(34)37(47)33(44)32(22-27-15-6-4-7-16-27)41-35(45)30-20-12-13-21-31(30)42-38(48)49-24-28-17-8-5-9-18-28/h4-21,32-34,44H,22-25H2,1-3H3,(H,40,46)(H,41,45)(H,42,48)/t32-,33-,34+/m0/s1
InChIKey
YTKZGHCDSLLJMS-DHWXLLNHSA-N
Compound name
benzyl N-[2-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.28253 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.28981 260.0
[M+Na]+ 717.27175 255.8
[M-H]- 693.27525 270.3
[M+NH4]+ 712.31635 257.6
[M+K]+ 733.24569 253.2
[M+H-H2O]+ 677.27979 248.7
[M+HCOO]- 739.28073 268.6
[M+CH3COO]- 753.29638 278.3
[M+Na-2H]- 715.25720 254.5
[M]+ 694.28198 260.4
[M]- 694.28308 260.4
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.