CID 462311

Bdbm9648

Structural Information

Molecular Formula
C31H38ClN3O7S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CS(=O)(=O)C3=CC=C(C=C3)Cl)NS(=O)(=O)C)O
InChI
InChI=1S/C31H38ClN3O7S2/c1-31(2,3)34-29(37)25-13-9-8-12-22(25)19-28(36)26(18-21-10-6-5-7-11-21)33-30(38)27(35-43(4,39)40)20-44(41,42)24-16-14-23(32)15-17-24/h5-17,26-28,35-36H,18-20H2,1-4H3,(H,33,38)(H,34,37)/t26-,27+,28+/m0/s1
InChIKey
DXCSFZCMVRDPHH-UPRLRBBYSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-3-[[(2S)-3-(4-chlorophenyl)sulfonyl-2-(methanesulfonamido)propanoyl]amino]-2-hydroxy-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

663.18396 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.19124 243.8
[M+Na]+ 686.17318 241.2
[M-H]- 662.17668 248.9
[M+NH4]+ 681.21778 242.1
[M+K]+ 702.14712 237.0
[M+H-H2O]+ 646.18122 235.3
[M+HCOO]- 708.18216 243.5
[M+CH3COO]- 722.19781 267.0
[M+Na-2H]- 684.15863 246.6
[M]+ 663.18341 248.9
[M]- 663.18451 248.9
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.