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

1
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

patents stripe