CID 6446294

Alpha-((methyl(phenylmethyl)amino)methyl)-4-(methylsulfonyl)benzenemethanol maleate

Structural Information

Molecular Formula
C21H23NO6S
SMILES
CN(CC1=CC=CC=C1)C/C(=C/C(=O)O)/C(=O)OCC2=CC=C(C=C2)S(=O)(=O)C
InChI
InChI=1S/C21H23NO6S/c1-22(13-16-6-4-3-5-7-16)14-18(12-20(23)24)21(25)28-15-17-8-10-19(11-9-17)29(2,26)27/h3-12H,13-15H2,1-2H3,(H,23,24)/b18-12-
InChIKey
MJMPZUYDSUNVII-PDGQHHTCSA-N
Compound name
(Z)-3-[[benzyl(methyl)amino]methyl]-4-[(4-methylsulfonylphenyl)methoxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.1246 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13188 194.1
[M+Na]+ 440.11382 202.4
[M+NH4]+ 435.15842 197.7
[M+K]+ 456.08776 197.3
[M-H]- 416.11732 194.5
[M+Na-2H]- 438.09927 198.8
[M]+ 417.12405 195.4
[M]- 417.12515 195.4
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.