CID 462287

Bdbm9624

Structural Information

Molecular Formula
C35H41N3O5S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC4=CC=CC=C4C=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C35H41N3O5S2/c1-35(2,3)37-33(40)29-17-11-10-16-27(29)22-32(39)30(20-24-12-6-5-7-13-24)36-34(41)31(38-45(4,42)43)23-44-28-19-18-25-14-8-9-15-26(25)21-28/h5-19,21,30-32,38-39H,20,22-23H2,1-4H3,(H,36,41)(H,37,40)/t30-,31+,32+/m0/s1
InChIKey
IJXPYUZGNUBLOW-DCMFLLSESA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-naphthalen-2-ylsulfanylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.2488 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.25608 245.9
[M+Na]+ 670.23802 242.3
[M-H]- 646.24152 250.3
[M+NH4]+ 665.28262 244.7
[M+K]+ 686.21196 237.5
[M+H-H2O]+ 630.24606 235.9
[M+HCOO]- 692.24700 248.7
[M+CH3COO]- 706.26265 269.5
[M+Na-2H]- 668.22347 248.4
[M]+ 647.24825 248.0
[M]- 647.24935 248.0
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.