CID 465720

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

Structural Information

Molecular Formula
C36H40N4O6S
SMILES
CC(C)[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C36H40N4O6S/c1-23(2)33(26-15-8-5-9-16-26)40-32(41)21-31-34(46-31)29(20-24-12-6-4-7-13-24)38-36(43)30(22-47(3,44)45)39-35(42)28-19-18-25-14-10-11-17-27(25)37-28/h4-19,23,29-31,33-34H,20-22H2,1-3H3,(H,38,43)(H,39,42)(H,40,41)/t29-,30-,31-,33+,34+/m0/s1
InChIKey
LXNAEGLAMLPVJR-RFNWENOLSA-N
Compound name
N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-[[(1R)-2-methyl-1-phenylpropyl]amino]-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

656.26685 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.27413 237.7
[M+Na]+ 679.25607 235.6
[M-H]- 655.25957 247.1
[M+NH4]+ 674.30067 229.7
[M+K]+ 695.23001 233.4
[M+H-H2O]+ 639.26411 228.0
[M+HCOO]- 701.26505 246.2
[M+CH3COO]- 715.28070 275.0
[M+Na-2H]- 677.24152 238.1
[M]+ 656.26630 243.3
[M]- 656.26740 243.3
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.