CID 462283

Bdbm9618

Structural Information

Molecular Formula
C35H40N4O5S
SMILES
CC(=O)N[C@H](CS(=O)C1=NC2=CC=CC=C2C=C1)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C35H40N4O5S/c1-23(40)36-30(22-45(44)32-19-18-25-14-9-11-17-28(25)37-32)34(43)38-29(20-24-12-6-5-7-13-24)31(41)21-26-15-8-10-16-27(26)33(42)39-35(2,3)4/h5-19,29-31,41H,20-22H2,1-4H3,(H,36,40)(H,38,43)(H,39,42)/t29-,30+,31+,45?/m0/s1
InChIKey
PRXUMCUDESSVFA-GQXHNSCASA-N
Compound name
2-[(2R,3S)-3-[[(2S)-2-acetamido-3-quinolin-2-ylsulfinylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.2719 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.27918 245.3
[M+Na]+ 651.26112 241.2
[M-H]- 627.26462 249.9
[M+NH4]+ 646.30572 243.1
[M+K]+ 667.23506 238.3
[M+H-H2O]+ 611.26916 234.4
[M+HCOO]- 673.27010 251.6
[M+CH3COO]- 687.28575 270.0
[M+Na-2H]- 649.24657 243.8
[M]+ 628.27135 246.4
[M]- 628.27245 246.4
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.