CID 462303

Bdbm9640

Structural Information

Molecular Formula
C34H40N4O7S2
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=NC4=CC=CC=C4C=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C34H40N4O7S2/c1-34(2,3)37-32(40)26-16-10-8-15-25(26)21-30(39)28(20-23-12-6-5-7-13-23)36-33(41)29(38-46(4,42)43)22-47(44,45)31-19-18-24-14-9-11-17-27(24)35-31/h5-19,28-30,38-39H,20-22H2,1-4H3,(H,36,41)(H,37,40)/t28-,29+,30+/m0/s1
InChIKey
SPOXOUDHHVDZNM-FRXPANAUSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-quinolin-2-ylsulfonylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.2338 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.24108 247.9
[M+Na]+ 703.22302 244.2
[M-H]- 679.22652 251.5
[M+NH4]+ 698.26762 243.6
[M+K]+ 719.19696 241.1
[M+H-H2O]+ 663.23106 238.1
[M+HCOO]- 725.23200 249.1
[M+CH3COO]- 739.24765 272.8
[M+Na-2H]- 701.20847 254.5
[M]+ 680.23325 250.7
[M]- 680.23435 250.7
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.