CID 467654

(2s)-n-[(1s)-1-[(2r,3s)-3-[2-(tert-butylsulfamoyl)ethyl]oxiran-2-yl]-2-phenyl-ethyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C30H37N5O6S
SMILES
CC(C)(C)NS(=O)(=O)CC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C30H37N5O6S/c1-30(2,3)35-42(39,40)16-15-25-27(41-25)23(17-19-9-5-4-6-10-19)33-29(38)24(18-26(31)36)34-28(37)22-14-13-20-11-7-8-12-21(20)32-22/h4-14,23-25,27,35H,15-18H2,1-3H3,(H2,31,36)(H,33,38)(H,34,37)/t23-,24-,25-,27+/m0/s1
InChIKey
IJQYDXMZLXFHNS-MVVJZGTDSA-N
Compound name
(2S)-N-[(1S)-1-[(2R,3S)-3-[2-(tert-butylsulfamoyl)ethyl]oxiran-2-yl]-2-phenylethyl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.24646 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.25374 226.1
[M+Na]+ 618.23568 225.8
[M-H]- 594.23918 233.1
[M+NH4]+ 613.28028 221.0
[M+K]+ 634.20962 222.9
[M+H-H2O]+ 578.24372 217.6
[M+HCOO]- 640.24466 235.9
[M+CH3COO]- 654.26031 266.5
[M+Na-2H]- 616.22113 229.5
[M]+ 595.24591 231.7
[M]- 595.24701 231.7
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.