CID 54688008

2-[4-(4-hydroxy-6-oxo-5-phenethylsulfanyl-pyran-2-yl)phenyl]acetic acid

Structural Information

Molecular Formula
C21H18O5S
SMILES
C1=CC=C(C=C1)CCSC2=C(C=C(OC2=O)C3=CC=C(C=C3)CC(=O)O)O
InChI
InChI=1S/C21H18O5S/c22-17-13-18(16-8-6-15(7-9-16)12-19(23)24)26-21(25)20(17)27-11-10-14-4-2-1-3-5-14/h1-9,13,22H,10-12H2,(H,23,24)
InChIKey
HOBYIGAFEUNGBL-UHFFFAOYSA-N
Compound name
2-[4-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0875 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.09478 188.4
[M+Na]+ 405.07672 195.7
[M-H]- 381.08022 196.5
[M+NH4]+ 400.12132 197.6
[M+K]+ 421.05066 190.8
[M+H-H2O]+ 365.08476 179.5
[M+HCOO]- 427.08570 203.2
[M+CH3COO]- 441.10135 212.6
[M+Na-2H]- 403.06217 188.9
[M]+ 382.08695 192.9
[M]- 382.08805 192.9
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.