CID 54720009

Chembl14889

Structural Information

Molecular Formula
C25H24O5S
SMILES
C1CCC(CC1)OC(=O)C2=CC=CC=C2CSC3=C(C=C(OC3=O)C4=CC=CC=C4)O
InChI
InChI=1S/C25H24O5S/c26-21-15-22(17-9-3-1-4-10-17)30-25(28)23(21)31-16-18-11-7-8-14-20(18)24(27)29-19-12-5-2-6-13-19/h1,3-4,7-11,14-15,19,26H,2,5-6,12-13,16H2
InChIKey
USFOUAILXMTPLS-UHFFFAOYSA-N
Compound name
cyclohexyl 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

436.13443 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.14171 203.4
[M+Na]+ 459.12365 207.7
[M-H]- 435.12715 214.4
[M+NH4]+ 454.16825 210.2
[M+K]+ 475.09759 203.3
[M+H-H2O]+ 419.13169 193.0
[M+HCOO]- 481.13263 215.5
[M+CH3COO]- 495.14828 211.2
[M+Na-2H]- 457.10910 202.0
[M]+ 436.13388 204.0
[M]- 436.13498 204.0
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.