CID 171119980

Cuminone i

Structural Information

Molecular Formula
C28H40O3
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC1=CC(=O)C2=C(C(=C(C=C2C1)O)C)O
InChI
InChI=1S/C28H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-24-21-25(29)22(2)28(31)27(24)26(30)20-23/h7-8,10-11,20-21,29,31H,3-6,9,12-19H2,1-2H3/b8-7-,11-10-
InChIKey
ZOXIBXOMKIOCBD-NQLNTKRDSA-N
Compound name
3-[(8Z,11Z)-heptadeca-8,11-dienyl]-6,8-dihydroxy-7-methyl-4H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.29776 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30504 211.2
[M+Na]+ 447.28698 215.1
[M-H]- 423.29048 211.0
[M+NH4]+ 442.33158 221.8
[M+K]+ 463.26092 206.6
[M+H-H2O]+ 407.29502 203.2
[M+HCOO]- 469.29596 225.7
[M+CH3COO]- 483.31161 229.5
[M+Na-2H]- 445.27243 207.2
[M]+ 424.29721 215.3
[M]- 424.29831 215.3
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.