CID 465771

2-quin-co-asp-ala, epoxy deriv.

Structural Information

Molecular Formula
C36H41N5O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)CC(C)C
InChI
InChI=1S/C36H41N5O6S/c1-23(2)21-41(48(45,46)27-16-13-24(3)14-17-27)22-32-34(47-32)30(19-25-9-5-4-6-10-25)39-36(44)31(20-33(37)42)40-35(43)29-18-15-26-11-7-8-12-28(26)38-29/h4-18,23,30-32,34H,19-22H2,1-3H3,(H2,37,42)(H,39,44)(H,40,43)/t30-,31?,32-,34+/m0/s1
InChIKey
ZQLVVEWPCICBQR-CWLJBTQDSA-N
Compound name
N-[(1S)-1-[(2R,3S)-3-[[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]oxiran-2-yl]-2-phenylethyl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.2778 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.28508 241.6
[M+Na]+ 694.26702 239.7
[M-H]- 670.27052 251.9
[M+NH4]+ 689.31162 233.3
[M+K]+ 710.24096 238.1
[M+H-H2O]+ 654.27506 231.8
[M+HCOO]- 716.27600 251.7
[M+CH3COO]- 730.29165 283.4
[M+Na-2H]- 692.25247 241.9
[M]+ 671.27725 247.9
[M]- 671.27835 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.