CID 488061

2-[(2r,3s)-3-[[(2s)-3-benzylsulfinyl-2-(methanesulfonamido)propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-n-tert-butyl-benzamide

Structural Information

Molecular Formula
C32H41N3O6S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CS(=O)CC3=CC=CC=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C32H41N3O6S2/c1-32(2,3)34-30(37)26-18-12-11-17-25(26)20-29(36)27(19-23-13-7-5-8-14-23)33-31(38)28(35-43(4,40)41)22-42(39)21-24-15-9-6-10-16-24/h5-18,27-29,35-36H,19-22H2,1-4H3,(H,33,38)(H,34,37)/t27-,28+,29+,42?/m0/s1
InChIKey
JSKXVQHHISDUDE-IOGHTNAZSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-3-benzylsulfinyl-2-(methanesulfonamido)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.24365 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.25093 243.0
[M+Na]+ 650.23287 238.3
[M-H]- 626.23637 246.9
[M+NH4]+ 645.27747 241.3
[M+K]+ 666.20681 234.2
[M+H-H2O]+ 610.24091 232.7
[M+HCOO]- 672.24185 246.3
[M+CH3COO]- 686.25750 264.4
[M+Na-2H]- 648.21832 242.7
[M]+ 627.24310 244.7
[M]- 627.24420 244.7
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.