CID 462304

Bdbm9641

Structural Information

Molecular Formula
C35H41N3O7S2
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=CC4=CC=CC=C4C=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C35H41N3O7S2/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(38-46(4,42)43)23-47(44,45)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
CFEMEYSXDKRIBE-DCMFLLSESA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-naphthalen-2-ylsulfonylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

679.2386 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.24588 249.5
[M+Na]+ 702.22782 245.3
[M-H]- 678.23132 253.7
[M+NH4]+ 697.27242 246.4
[M+K]+ 718.20176 242.3
[M+H-H2O]+ 662.23586 239.7
[M+HCOO]- 724.23680 251.4
[M+CH3COO]- 738.25245 273.0
[M+Na-2H]- 700.21327 255.0
[M]+ 679.23805 252.1
[M]- 679.23915 252.1
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.