CID 503054

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(butylcarbamoyl)phenyl]sulfonyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C35H39N5O7S
SMILES
CCCCNC(=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/c1-2-3-19-37-33(43)25-14-8-10-16-31(25)48(46,47)22-30(41)28(20-23-11-5-4-6-12-23)39-35(45)29(21-32(36)42)40-34(44)27-18-17-24-13-7-9-15-26(24)38-27/h4-18,28-30,41H,2-3,19-22H2,1H3,(H2,36,42)(H,37,43)(H,39,45)(H,40,44)/t28-,29-,30-/m0/s1
InChIKey
MPQLASREHONIEQ-DTXPUJKBSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.26428 249.0
[M+Na]+ 696.24622 243.5
[M-H]- 672.24972 252.8
[M+NH4]+ 691.29082 243.8
[M+K]+ 712.22016 241.7
[M+H-H2O]+ 656.25426 237.7
[M+HCOO]- 718.25520 256.3
[M+CH3COO]- 732.27085 279.0
[M+Na-2H]- 694.23167 249.0
[M]+ 673.25645 249.8
[M]- 673.25755 249.8
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.