CID 42607961

Calomelanol g

Structural Information

Molecular Formula
C25H20O7
SMILES
COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C4C(=C3O)C(CC(=O)O4)C5=CC=C(C=C5)O
InChI
InChI=1S/C25H20O7/c1-30-16-8-4-14(5-9-16)19-11-18(27)24-21(31-19)12-20-23(25(24)29)17(10-22(28)32-20)13-2-6-15(26)7-3-13/h2-9,12,17,19,26,29H,10-11H2,1H3
InChIKey
DNOIKCRYNMLUFP-UHFFFAOYSA-N
Compound name
5-hydroxy-4-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.1209 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.12818 201.7
[M+Na]+ 455.11012 209.2
[M-H]- 431.11362 212.0
[M+NH4]+ 450.15472 208.8
[M+K]+ 471.08406 207.1
[M+H-H2O]+ 415.11816 191.0
[M+HCOO]- 477.11910 213.3
[M+CH3COO]- 491.13475 210.3
[M+Na-2H]- 453.09557 203.4
[M]+ 432.12035 202.9
[M]- 432.12145 202.9
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.