CID 42607934

Calomelanol h

Structural Information

Molecular Formula
C24H18O6
SMILES
C1C(C2=C(C3=C(C=C2OC1=O)OC(CC3=O)C4=CC=C(C=C4)O)O)C5=CC=CC=C5
InChI
InChI=1S/C24H18O6/c25-15-8-6-14(7-9-15)18-11-17(26)23-20(29-18)12-19-22(24(23)28)16(10-21(27)30-19)13-4-2-1-3-5-13/h1-9,12,16,18,25,28H,10-11H2
InChIKey
BQCMJSOAYSMFJF-UHFFFAOYSA-N
Compound name
5-hydroxy-8-(4-hydroxyphenyl)-4-phenyl-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

402.11035 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.11763 193.9
[M+Na]+ 425.09957 201.3
[M-H]- 401.10307 204.0
[M+NH4]+ 420.14417 202.0
[M+K]+ 441.07351 198.4
[M+H-H2O]+ 385.10761 183.5
[M+HCOO]- 447.10855 205.8
[M+CH3COO]- 461.12420 202.8
[M+Na-2H]- 423.08502 196.5
[M]+ 402.10980 192.9
[M]- 402.11090 192.9
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.