CID 462310

Bdbm9647

Structural Information

Molecular Formula
C32H41N3O8S2
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)OC)NS(=O)(=O)C)O
InChI
InChI=1S/C32H41N3O8S2/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(35-44(5,39)40)21-45(41,42)25-17-15-24(43-4)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
IKSBXYJLBFHCCJ-ZGIBFIJWSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-(4-methoxyphenyl)sulfonylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.2335 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.24078 247.0
[M+Na]+ 682.22272 242.7
[M-H]- 658.22622 251.1
[M+NH4]+ 677.26732 243.9
[M+K]+ 698.19666 240.2
[M+H-H2O]+ 642.23076 236.8
[M+HCOO]- 704.23170 250.3
[M+CH3COO]- 718.24735 268.9
[M+Na-2H]- 680.20817 250.0
[M]+ 659.23295 250.9
[M]- 659.23405 250.9
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.