CID 132555864

(9z,12z)-1-(2,4,6-trihydroxy-3-methylphenyl)octadeca-9,12-dien-1-one

Structural Information

Molecular Formula
C25H38O4
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)C1=C(C=C(C(=C1O)C)O)O
InChI
InChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)24-23(28)19-22(27)20(2)25(24)29/h7-8,10-11,19,27-29H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
InChIKey
TTWKIXCYOFCNSJ-NQLNTKRDSA-N
Compound name
(9Z,12Z)-1-(2,4,6-trihydroxy-3-methylphenyl)octadeca-9,12-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.277 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.28428 204.5
[M+Na]+ 425.26622 207.8
[M-H]- 401.26972 202.4
[M+NH4]+ 420.31082 214.1
[M+K]+ 441.24016 200.6
[M+H-H2O]+ 385.27426 197.1
[M+HCOO]- 447.27520 219.5
[M+CH3COO]- 461.29085 221.9
[M+Na-2H]- 423.25167 198.9
[M]+ 402.27645 209.0
[M]- 402.27755 209.0
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.