CID 462297

Bdbm9634

Structural Information

Molecular Formula
C35H41N3O6S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CS(=O)C3=CC=CC4=CC=CC=C43)NS(=O)(=O)C)O
InChI
InChI=1S/C35H41N3O6S2/c1-35(2,3)37-33(40)28-19-11-9-16-26(28)22-31(39)29(21-24-13-6-5-7-14-24)36-34(41)30(38-46(4,43)44)23-45(42)32-20-12-17-25-15-8-10-18-27(25)32/h5-20,29-31,38-39H,21-23H2,1-4H3,(H,36,41)(H,37,40)/t29-,30+,31+,45?/m0/s1
InChIKey
SZMMNWFCIRPMAP-GQXHNSCASA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-naphthalen-1-ylsulfinylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

663.24365 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.25093 247.6
[M+Na]+ 686.23287 243.2
[M-H]- 662.23637 251.9
[M+NH4]+ 681.27747 245.3
[M+K]+ 702.20681 239.6
[M+H-H2O]+ 646.24091 237.8
[M+HCOO]- 708.24185 249.6
[M+CH3COO]- 722.25750 271.9
[M+Na-2H]- 684.21832 250.0
[M]+ 663.24310 249.8
[M]- 663.24420 249.8
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.