CID 42607700

Calomelanol a

Structural Information

Molecular Formula
C25H22O6
SMILES
COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C3=C2OC(=O)CC3C4=CC=CC=C4)O)O
InChI
InChI=1S/C25H22O6/c1-30-17-10-7-15(8-11-17)9-12-19(26)24-21(28)14-20(27)23-18(13-22(29)31-25(23)24)16-5-3-2-4-6-16/h2-8,10-11,14,18,27-28H,9,12-13H2,1H3
InChIKey
NJBYGZXCUVMTGT-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-8-[3-(4-methoxyphenyl)propanoyl]-4-phenyl-3,4-dihydrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

418.14163 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14891 199.7
[M+Na]+ 441.13085 205.8
[M-H]- 417.13435 208.2
[M+NH4]+ 436.17545 207.5
[M+K]+ 457.10479 202.3
[M+H-H2O]+ 401.13889 189.5
[M+HCOO]- 463.13983 214.5
[M+CH3COO]- 477.15548 224.7
[M+Na-2H]- 439.11630 200.0
[M]+ 418.14108 201.4
[M]- 418.14218 201.4
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

patents stripe