CID 49768155

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

Structural Information

Molecular Formula
C35H42N4O6S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3NC(=O)OCC4=CC=CC=C4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C35H42N4O6S/c1-34(2,3)38-31(42)29-35(4,5)46-22-39(29)32(43)28(40)27(20-23-14-8-6-9-15-23)36-30(41)25-18-12-13-19-26(25)37-33(44)45-21-24-16-10-7-11-17-24/h6-19,27-29,40H,20-22H2,1-5H3,(H,36,41)(H,37,44)(H,38,42)/t27-,28-,29+/m0/s1
InChIKey
SUKQMOGOIILZEY-YTCPBCGMSA-N
Compound name
benzyl N-[2-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-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

646.28253 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.28981 250.5
[M+Na]+ 669.27175 246.7
[M-H]- 645.27525 258.2
[M+NH4]+ 664.31635 250.7
[M+K]+ 685.24569 245.1
[M+H-H2O]+ 629.27979 241.2
[M+HCOO]- 691.28073 257.9
[M+CH3COO]- 705.29638 269.7
[M+Na-2H]- 667.25720 246.5
[M]+ 646.28198 251.5
[M]- 646.28308 251.5
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.