CID 171119979

Cuminone h

Structural Information

Molecular Formula
C27H40O4
SMILES
CCCC/C=C\CCCCCCCCCCCC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)O
InChI
InChI=1S/C27H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-24(29)26-25(30)20-23(28)21(2)27(26)31-22/h6-7,19-20,28,30H,3-5,8-18H2,1-2H3/b7-6-
InChIKey
IOWKRTHSBIDKQN-SREVYHEPSA-N
Compound name
2-[(Z)-heptadec-12-enyl]-5,7-dihydroxy-8-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.29266 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29994 212.3
[M+Na]+ 451.28188 217.2
[M-H]- 427.28538 213.3
[M+NH4]+ 446.32648 221.4
[M+K]+ 467.25582 210.9
[M+H-H2O]+ 411.28992 203.8
[M+HCOO]- 473.29086 227.5
[M+CH3COO]- 487.30651 229.8
[M+Na-2H]- 449.26733 210.4
[M]+ 428.29211 220.3
[M]- 428.29321 220.3
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.