CID 54685530

Chembl14592

Structural Information

Molecular Formula
C24H22O5S
SMILES
C1CCC(C1)OC(=O)C2=CC=CC=C2CSC3=C(C=C(OC3=O)C4=CC=CC=C4)O
InChI
InChI=1S/C24H22O5S/c25-20-14-21(16-8-2-1-3-9-16)29-24(27)22(20)30-15-17-10-4-7-13-19(17)23(26)28-18-11-5-6-12-18/h1-4,7-10,13-14,18,25H,5-6,11-12,15H2
InChIKey
JBBSGFAPNHDPOI-UHFFFAOYSA-N
Compound name
cyclopentyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.1188 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12608 200.2
[M+Na]+ 445.10802 206.3
[M-H]- 421.11152 212.4
[M+NH4]+ 440.15262 210.0
[M+K]+ 461.08196 202.0
[M+H-H2O]+ 405.11606 191.7
[M+HCOO]- 467.11700 215.1
[M+CH3COO]- 481.13265 209.6
[M+Na-2H]- 443.09347 197.5
[M]+ 422.11825 203.2
[M]- 422.11935 203.2
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.