CID 462302

Bdbm9639

Structural Information

Molecular Formula
C32H41N3O7S2
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)CC3=CC=CC=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C32H41N3O7S2/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(4,39)40)22-44(41,42)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
ZNPSQHMDYSZWGJ-ZGIBFIJWSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-3-benzylsulfonyl-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

643.2386 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.24588 244.6
[M+Na]+ 666.22782 240.2
[M-H]- 642.23132 248.5
[M+NH4]+ 661.27242 242.1
[M+K]+ 682.20176 236.6
[M+H-H2O]+ 626.23586 234.4
[M+HCOO]- 688.23680 247.8
[M+CH3COO]- 702.25245 265.4
[M+Na-2H]- 664.21327 247.4
[M]+ 643.23805 246.8
[M]- 643.23915 246.8
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.