CID 488066

Benzamide, n-(1,1-dimethylethyl)-2-[(2r,3s)-2-hydroxy-3-[[(2s)-2-[(methylsulfonyl)amino]-1-oxo-3-(2-quinolinylsulfinyl)propyl]amino]-4-phenylbutyl]-

Structural Information

Molecular Formula
C34H40N4O6S2
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=NC4=CC=CC=C4C=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C34H40N4O6S2/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(4,43)44)22-45(42)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+,45?/m0/s1
InChIKey
RQCWAYLEYCWPNE-YQWNQHJSSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-quinolin-2-ylsulfinylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.23895 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.24623 245.6
[M+Na]+ 687.22817 241.7
[M-H]- 663.23167 249.1
[M+NH4]+ 682.27277 242.1
[M+K]+ 703.20211 238.0
[M+H-H2O]+ 647.23621 235.7
[M+HCOO]- 709.23715 246.9
[M+CH3COO]- 723.25280 271.7
[M+Na-2H]- 685.21362 249.0
[M]+ 664.23840 247.9
[M]- 664.23950 247.9
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.