CID 52921856

5z,9z,23z-nonacosatrienoic acid

Structural Information

Molecular Formula
C29H52O2
SMILES
CCCCC/C=C\CCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h6-7,20-21,24-25H,2-5,8-19,22-23,26-28H2,1H3,(H,30,31)/b7-6-,21-20-,25-24-
InChIKey
ABIWRWMUWLVFEI-LDOUDTNPSA-N
Compound name
(5Z,9Z,23Z)-nonacosa-5,9,23-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.39673 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.40401 222.6
[M+Na]+ 455.38595 221.0
[M-H]- 431.38945 217.3
[M+NH4]+ 450.43055 218.5
[M+K]+ 471.35989 212.9
[M+H-H2O]+ 415.39399 214.3
[M+HCOO]- 477.39493 231.8
[M+CH3COO]- 491.41058 232.6
[M+Na-2H]- 453.37140 216.0
[M]+ 432.39618 229.9
[M]- 432.39728 229.9
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.