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]+ 672.285076 241.6
[M+Na]+ 694.267018 239.7
[M-H]- 670.270524 251.9
[M+NH4]+ 689.311623 233.3
[M+K]+ 710.240958 238.1
[M+H-H2O]+ 654.275060 231.8
[M+HCOO]- 716.276001 251.7
[M+CH3COO]- 730.291651 283.4
[M+Na-2H]- 692.252466 241.9
[M]+ 671.27725142 247.9
[M]- 671.27834858 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.