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 197.1
[M+Na]+ 440.11382 200.1
[M-H]- 416.11732 202.7
[M+NH4]+ 435.15842 206.3
[M+K]+ 456.08776 197.2
[M+H-H2O]+ 400.12186 188.4
[M+HCOO]- 462.12280 211.4
[M+CH3COO]- 476.13845 223.7
[M+Na-2H]- 438.09927 196.2
[M]+ 417.12405 202.3
[M]- 417.12515 202.3
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.