CID 11003984

Calomelanol c

Structural Information

Molecular Formula
C24H20O6
SMILES
C1C(C2=C(C(=C(C=C2O)O)C(=O)CCC3=CC=CC=C3)OC1=O)C4=CC=C(C=C4)O
InChI
InChI=1S/C24H20O6/c25-16-9-7-15(8-10-16)17-12-21(29)30-24-22(17)19(27)13-20(28)23(24)18(26)11-6-14-4-2-1-3-5-14/h1-5,7-10,13,17,25,27-28H,6,11-12H2
InChIKey
LEHQNGMIHPACJG-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-4-(4-hydroxyphenyl)-8-(3-phenylpropanoyl)-3,4-dihydrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.12598 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13326 195.1
[M+Na]+ 427.11520 201.4
[M-H]- 403.11870 202.6
[M+NH4]+ 422.15980 202.9
[M+K]+ 443.08914 197.3
[M+H-H2O]+ 387.12324 185.5
[M+HCOO]- 449.12418 208.9
[M+CH3COO]- 463.13983 219.8
[M+Na-2H]- 425.10065 195.7
[M]+ 404.12543 194.9
[M]- 404.12653 194.9
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.