CID 462294

Bdbm9631

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](CSC3=CC=C(C=C3)OC)NS(=O)(=O)C)O
InChI
InChI=1S/C32H41N3O6S2/c1-32(2,3)34-30(37)26-14-10-9-13-23(26)20-29(36)27(19-22-11-7-6-8-12-22)33-31(38)28(35-43(5,39)40)21-42-25-17-15-24(41-4)16-18-25/h6-18,27-29,35-36H,19-21H2,1-5H3,(H,33,38)(H,34,37)/t27-,28+,29+/m0/s1
InChIKey
JZFOEBZUSWFYSE-ZGIBFIJWSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-(4-methoxyphenyl)sulfanylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.24365 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.25093 244.1
[M+Na]+ 650.23287 240.3
[M-H]- 626.23637 248.3
[M+NH4]+ 645.27747 242.8
[M+K]+ 666.20681 236.1
[M+H-H2O]+ 610.24091 233.6
[M+HCOO]- 672.24185 248.2
[M+CH3COO]- 686.25750 265.4
[M+Na-2H]- 648.21832 243.9
[M]+ 627.24310 247.4
[M]- 627.24420 247.4
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.