CID 42607613

8-caffeoyl-3,4-dihydro-5,7-dihydroxy-4-phenylcoumarin

Structural Information

Molecular Formula
C24H18O7
SMILES
C1C(C2=C(C(=C(C=C2O)O)C(=O)/C=C/C3=CC(=C(C=C3)O)O)OC1=O)C4=CC=CC=C4
InChI
InChI=1S/C24H18O7/c25-16-8-6-13(10-18(16)27)7-9-17(26)23-20(29)12-19(28)22-15(11-21(30)31-24(22)23)14-4-2-1-3-5-14/h1-10,12,15,25,27-29H,11H2/b9-7+
InChIKey
CUIRGMIYSYUUIL-VQHVLOKHSA-N
Compound name
8-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5,7-dihydroxy-4-phenyl-3,4-dihydrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.10526 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.11254 197.4
[M+Na]+ 441.09448 204.1
[M-H]- 417.09798 203.9
[M+NH4]+ 436.13908 204.0
[M+K]+ 457.06842 199.8
[M+H-H2O]+ 401.10252 188.1
[M+HCOO]- 463.10346 209.9
[M+CH3COO]- 477.11911 220.6
[M+Na-2H]- 439.07993 197.0
[M]+ 418.10471 196.6
[M]- 418.10581 196.6
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.