CID 472584

(2s)-n-{(1s,2s)-3-[(benzo[c]1,2,5-oxadiazol-4-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-benzylpropyl}-4-oxo-2-(2-quinolylcarbonylamino)pentanamide

Structural Information

Molecular Formula
C35H38N6O7S
SMILES
CC(C)CN(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)C)NC(=O)C2=NC3=CC=CC=C3C=C2)O)S(=O)(=O)C4=CC=CC5=NON=C54
InChI
InChI=1S/C35H38N6O7S/c1-22(2)20-41(49(46,47)32-15-9-14-27-33(32)40-48-39-27)21-31(43)29(19-24-10-5-4-6-11-24)37-35(45)30(18-23(3)42)38-34(44)28-17-16-25-12-7-8-13-26(25)36-28/h4-17,22,29-31,43H,18-21H2,1-3H3,(H,37,45)(H,38,44)/t29-,30-,31-/m0/s1
InChIKey
DRYWOPUJVQNLNW-CHQNGUEUSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-4-[2,1,3-benzoxadiazol-4-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.25226 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.25954 249.9
[M+Na]+ 709.24148 247.1
[M-H]- 685.24498 256.7
[M+NH4]+ 704.28608 244.5
[M+K]+ 725.21542 247.8
[M+H-H2O]+ 669.24952 239.8
[M+HCOO]- 731.25046 256.0
[M+CH3COO]- 745.26611 280.1
[M+Na-2H]- 707.22693 252.0
[M]+ 686.25171 256.9
[M]- 686.25281 256.9
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.