CID 473194

2-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-4-oxo-thiazolidin-5-yl]acetic acid

Structural Information

Molecular Formula
C22H25NO5S
SMILES
CC1=CC(=C(C=C1N2C(SC(C2=O)CC(=O)O)C3=CC=CC=C3OC)C(C)C)O
InChI
InChI=1S/C22H25NO5S/c1-12(2)15-10-16(13(3)9-17(15)24)23-21(27)19(11-20(25)26)29-22(23)14-7-5-6-8-18(14)28-4/h5-10,12,19,22,24H,11H2,1-4H3,(H,25,26)
InChIKey
XXIBCXRTMXMDNY-UHFFFAOYSA-N
Compound name
2-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.14536 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15264 197.5
[M+Na]+ 438.13458 204.1
[M-H]- 414.13808 204.0
[M+NH4]+ 433.17918 207.8
[M+K]+ 454.10852 199.4
[M+H-H2O]+ 398.14262 190.1
[M+HCOO]- 460.14356 208.4
[M+CH3COO]- 474.15921 223.1
[M+Na-2H]- 436.12003 190.0
[M]+ 415.14481 201.5
[M]- 415.14591 201.5
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.