CID 14586249

Calomelanol d-1

Structural Information

Molecular Formula
C24H20O5
SMILES
C1C(C2=C(C(=C(C=C2O)O)C(=O)CCC3=CC=CC=C3)OC1=O)C4=CC=CC=C4
InChI
InChI=1S/C24H20O5/c25-18(12-11-15-7-3-1-4-8-15)23-20(27)14-19(26)22-17(13-21(28)29-24(22)23)16-9-5-2-6-10-16/h1-10,14,17,26-27H,11-13H2
InChIKey
AFAVBHVAMSRTSZ-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-4-phenyl-8-(3-phenylpropanoyl)-3,4-dihydrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.13107 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.13835 192.1
[M+Na]+ 411.12029 198.2
[M-H]- 387.12379 200.5
[M+NH4]+ 406.16489 201.1
[M+K]+ 427.09423 193.8
[M+H-H2O]+ 371.12833 182.3
[M+HCOO]- 433.12927 207.3
[M+CH3COO]- 447.14492 201.0
[M+Na-2H]- 409.10574 193.5
[M]+ 388.13052 191.7
[M]- 388.13162 191.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.