CID 54717252

Chembl15217

Structural Information

Molecular Formula
C23H22O5S
SMILES
CC(C)COC(=O)C1=CC=CC=C1CSC2=C(C=C(OC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C23H22O5S/c1-15(2)13-27-22(25)18-11-7-6-10-17(18)14-29-21-19(24)12-20(28-23(21)26)16-8-4-3-5-9-16/h3-12,15,24H,13-14H2,1-2H3
InChIKey
VPHUDHGCGKHEHT-UHFFFAOYSA-N
Compound name
2-methylpropyl 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

410.1188 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12608 197.4
[M+Na]+ 433.10802 204.0
[M-H]- 409.11152 206.7
[M+NH4]+ 428.15262 206.1
[M+K]+ 449.08196 200.2
[M+H-H2O]+ 393.11606 188.1
[M+HCOO]- 455.11700 212.1
[M+CH3COO]- 469.13265 220.9
[M+Na-2H]- 431.09347 196.3
[M]+ 410.11825 203.7
[M]- 410.11935 203.7
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.