CID 3051816

3-(2-(3,4-dimethoxyphenyl)ethyl)-2-((4-methylphenyl)imino)-4-oxo-5-thiazolidineacetic acid

Structural Information

Molecular Formula
C22H24N2O5S
SMILES
CC1=CC=C(C=C1)N=C2N(C(=O)C(S2)CC(=O)O)CCC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C22H24N2O5S/c1-14-4-7-16(8-5-14)23-22-24(21(27)19(30-22)13-20(25)26)11-10-15-6-9-17(28-2)18(12-15)29-3/h4-9,12,19H,10-11,13H2,1-3H3,(H,25,26)
InChIKey
BKUZMTCWJQGRCC-UHFFFAOYSA-N
Compound name
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.1406 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14788 201.7
[M+Na]+ 451.12982 208.2
[M-H]- 427.13332 210.4
[M+NH4]+ 446.17442 212.3
[M+K]+ 467.10376 203.6
[M+H-H2O]+ 411.13786 192.8
[M+HCOO]- 473.13880 217.8
[M+CH3COO]- 487.15445 229.1
[M+Na-2H]- 449.11527 197.2
[M]+ 428.14005 207.8
[M]- 428.14115 207.8
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.