CID 472419

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

Structural Information

Molecular Formula
C37H37N5O6S
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H](CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)O)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C37H37N5O6S/c38-35(44)23-33(41-36(45)31-21-20-28-16-10-11-19-30(28)39-31)37(46)40-32(22-26-12-4-1-5-13-26)34(43)25-42(24-27-14-6-2-7-15-27)49(47,48)29-17-8-3-9-18-29/h1-21,32-34,43H,22-25H2,(H2,38,44)(H,40,46)(H,41,45)/t32-,33-,34+/m0/s1
InChIKey
OYGXQUKDVJRYPB-DHWXLLNHSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(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

679.24646 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.25374 245.5
[M+Na]+ 702.23568 239.8
[M-H]- 678.23918 253.1
[M+NH4]+ 697.28028 239.9
[M+K]+ 718.20962 238.0
[M+H-H2O]+ 662.24372 233.1
[M+HCOO]- 724.24466 254.3
[M+CH3COO]- 738.26031 279.7
[M+Na-2H]- 700.22113 248.3
[M]+ 679.24591 244.9
[M]- 679.24701 244.9
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.