CID 462285

Bdbm9622

Structural Information

Molecular Formula
C32H41N3O5S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSCC3=CC=CC=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C32H41N3O5S2/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(35-42(4,39)40)22-41-21-24-15-9-6-10-16-24/h5-18,27-29,35-36H,19-22H2,1-4H3,(H,33,38)(H,34,37)/t27-,28+,29+/m0/s1
InChIKey
MHLMKDJQHGBBGA-ZGIBFIJWSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-3-benzylsulfanyl-2-(methanesulfonamido)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.2488 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.25608 241.1
[M+Na]+ 634.23802 237.1
[M-H]- 610.24152 245.1
[M+NH4]+ 629.28262 240.4
[M+K]+ 650.21196 231.9
[M+H-H2O]+ 594.24606 230.7
[M+HCOO]- 656.24700 245.1
[M+CH3COO]- 670.26265 262.0
[M+Na-2H]- 632.22347 241.0
[M]+ 611.24825 242.7
[M]- 611.24935 242.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.