CID 465721

N-[(1r)-2-[[(1s)-1-[(2r,3s)-3-[2-[(1-isopropyl-2-methyl-propyl)amino]-2-oxo-ethyl]oxiran-2-yl]-2-phenyl-ethyl]amino]-1-(methylsulfonylmethyl)-2-oxo-ethyl]quinoline-2-carboxamide

Structural Information

Molecular Formula
C33H42N4O6S
SMILES
CC(C)C(C(C)C)NC(=O)C[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C33H42N4O6S/c1-20(2)30(21(3)4)37-29(38)18-28-31(43-28)26(17-22-11-7-6-8-12-22)35-33(40)27(19-44(5,41)42)36-32(39)25-16-15-23-13-9-10-14-24(23)34-25/h6-16,20-21,26-28,30-31H,17-19H2,1-5H3,(H,35,40)(H,36,39)(H,37,38)/t26-,27-,28-,31+/m0/s1
InChIKey
UXNZJKLMGRQMDP-WKUVLXMOSA-N
Compound name
N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.28253 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.28981 234.2
[M+Na]+ 645.27175 232.2
[M-H]- 621.27525 241.1
[M+NH4]+ 640.31635 228.2
[M+K]+ 661.24569 230.3
[M+H-H2O]+ 605.27979 225.5
[M+HCOO]- 667.28073 241.3
[M+CH3COO]- 681.29638 271.6
[M+Na-2H]- 643.25720 232.2
[M]+ 622.28198 241.2
[M]- 622.28308 241.2
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.