CID 3051813

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

Structural Information

Molecular Formula
C21H22N2O5S
SMILES
COC1=C(C=C(C=C1)CCN2C(=O)C(SC2=NC3=CC=CC=C3)CC(=O)O)OC
InChI
InChI=1S/C21H22N2O5S/c1-27-16-9-8-14(12-17(16)28-2)10-11-23-20(26)18(13-19(24)25)29-21(23)22-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,24,25)
InChIKey
DHOFIXHSEQNPBF-UHFFFAOYSA-N
Compound name
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.12494 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13222 197.4
[M+Na]+ 437.11416 203.6
[M-H]- 413.11766 206.0
[M+NH4]+ 432.15876 208.3
[M+K]+ 453.08810 199.1
[M+H-H2O]+ 397.12220 188.4
[M+HCOO]- 459.12314 213.9
[M+CH3COO]- 473.13879 224.8
[M+Na-2H]- 435.09961 194.0
[M]+ 414.12439 202.7
[M]- 414.12549 202.7
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.