CID 132555862

(9z,12z,15z)-1-(2,4,6-trihydroxy-3-methylphenyl)octadeca-9,12,15-trien-1-one

Structural Information

Molecular Formula
C25H36O4
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C1=C(C=C(C(=C1O)C)O)O
InChI
InChI=1S/C25H36O4/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/h4-5,7-8,10-11,19,27-29H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
InChIKey
OETDHGGLSDYGOG-YSTUJMKBSA-N
Compound name
(9Z,12Z,15Z)-1-(2,4,6-trihydroxy-3-methylphenyl)octadeca-9,12,15-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.26135 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.26863 203.1
[M+Na]+ 423.25057 206.8
[M-H]- 399.25407 201.1
[M+NH4]+ 418.29517 212.8
[M+K]+ 439.22451 199.0
[M+H-H2O]+ 383.25861 195.9
[M+HCOO]- 445.25955 218.3
[M+CH3COO]- 459.27520 220.5
[M+Na-2H]- 421.23602 197.6
[M]+ 400.26080 206.8
[M]- 400.26190 206.8
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.