CID 465727

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

Structural Information

Molecular Formula
C35H46N4O6S
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](C(C)(C)S(=O)(=O)C)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C35H46N4O6S/c1-21(2)30(22(3)4)38-29(40)20-28-31(45-28)27(19-23-13-9-8-10-14-23)37-34(42)32(35(5,6)46(7,43)44)39-33(41)26-18-17-24-15-11-12-16-25(24)36-26/h8-18,21-22,27-28,30-32H,19-20H2,1-7H3,(H,37,42)(H,38,40)(H,39,41)/t27-,28-,31+,32+/m0/s1
InChIKey
DQPAXJJMEVBBNR-DSOCELCXSA-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-methyl-3-methylsulfonyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.3138 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.32108 238.0
[M+Na]+ 673.30302 235.3
[M-H]- 649.30652 244.7
[M+NH4]+ 668.34762 231.0
[M+K]+ 689.27696 234.1
[M+H-H2O]+ 633.31106 229.9
[M+HCOO]- 695.31200 243.1
[M+CH3COO]- 709.32765 277.1
[M+Na-2H]- 671.28847 237.1
[M]+ 650.31325 245.2
[M]- 650.31435 245.2
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.