CID 455494

Chembl352145

Structural Information

Molecular Formula
C35H39N5O7S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1S(=O)(=O)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H39N5O7S/c1-35(2,3)40-32(43)24-14-8-10-16-30(24)48(46,47)21-29(41)27(19-22-11-5-4-6-12-22)38-34(45)28(20-31(36)42)39-33(44)26-18-17-23-13-7-9-15-25(23)37-26/h4-18,27-29,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t27-,28-,29+/m0/s1
InChIKey
LXWSIESJSMZCDB-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenyl]sulfonyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.257 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.26428 247.6
[M+Na]+ 696.24622 242.4
[M-H]- 672.24972 251.7
[M+NH4]+ 691.29082 242.6
[M+K]+ 712.22016 241.7
[M+H-H2O]+ 656.25426 237.2
[M+HCOO]- 718.25520 253.5
[M+CH3COO]- 732.27085 278.8
[M+Na-2H]- 694.23167 249.4
[M]+ 673.25645 247.9
[M]- 673.25755 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.