CID 465769

N-[(1s)-2-phenyl-1-[(2r,3s)-3-[(p-tolylsulfonylamino)methyl]oxiran-2-yl]ethyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C32H33N5O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC[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
InChI
InChI=1S/C32H33N5O6S/c1-20-11-14-23(15-12-20)44(41,42)34-19-28-30(43-28)26(17-21-7-3-2-4-8-21)36-32(40)27(18-29(33)38)37-31(39)25-16-13-22-9-5-6-10-24(22)35-25/h2-16,26-28,30,34H,17-19H2,1H3,(H2,33,38)(H,36,40)(H,37,39)/t26-,27?,28-,30+/m0/s1
InChIKey
WIPMXBACKBWSRT-FFXXRDAYSA-N
Compound name
N-[(1S)-1-[(2R,3S)-3-[[(4-methylphenyl)sulfonylamino]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

615.21515 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.22243 227.2
[M+Na]+ 638.20437 227.5
[M-H]- 614.20787 237.0
[M+NH4]+ 633.24897 220.7
[M+K]+ 654.17831 224.2
[M+H-H2O]+ 598.21241 217.6
[M+HCOO]- 660.21335 239.1
[M+CH3COO]- 674.22900 269.9
[M+Na-2H]- 636.18982 230.3
[M]+ 615.21460 231.7
[M]- 615.21570 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.