CID 472426

(2s)-n-[(1s,2r)-3-[2,1,3-benzoxadiazol-4-ylsulfonyl(benzyl)amino]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C37H35N7O7S
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H](CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC4=NON=C43)O)NC(=O)[C@H](CC(=O)N)NC(=O)C5=NC6=CC=CC=C6C=C5
InChI
InChI=1S/C37H35N7O7S/c38-34(46)21-31(41-36(47)29-19-18-26-14-7-8-15-27(26)39-29)37(48)40-30(20-24-10-3-1-4-11-24)32(45)23-44(22-25-12-5-2-6-13-25)52(49,50)33-17-9-16-28-35(33)43-51-42-28/h1-19,30-32,45H,20-23H2,(H2,38,46)(H,40,48)(H,41,47)/t30-,31-,32+/m0/s1
InChIKey
PGPQIHMXFDUUAZ-OWHBQTKESA-N
Compound name
(2S)-N-[(2S,3R)-4-[2,1,3-benzoxadiazol-4-ylsulfonyl(benzyl)amino]-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

721.2319 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.23918 245.5
[M+Na]+ 744.22112 242.1
[M-H]- 720.22462 254.7
[M+NH4]+ 739.26572 237.7
[M+K]+ 760.19506 242.5
[M+H-H2O]+ 704.22916 234.5
[M+HCOO]- 766.23010 253.4
[M+CH3COO]- 780.24575 285.7
[M+Na-2H]- 742.20657 266.0
[M]+ 721.23135 249.5
[M]- 721.23245 249.5
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.