CID 52921781

26-methyl-5z,9z-octacosadienoic acid

Structural Information

Molecular Formula
C30H56O2
SMILES
CCC(C)CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C30H56O2/c1-3-29(2)27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30(31)32/h12,14,20,22,29H,3-11,13,15-19,21,23-28H2,1-2H3,(H,31,32)/b14-12-,22-20-
InChIKey
IITCZDXPDKTWNG-QWHQDJIMSA-N
Compound name
(5Z,9Z)-27-methylnonacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.42804 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.43532 229.5
[M+Na]+ 471.41726 226.9
[M-H]- 447.42076 211.7
[M+NH4]+ 466.46186 224.9
[M+K]+ 487.39120 219.6
[M+H-H2O]+ 431.42530 221.1
[M+HCOO]- 493.42624 233.4
[M+CH3COO]- 507.44189 237.6
[M+Na-2H]- 469.40271 221.0
[M]+ 448.42749 226.2
[M]- 448.42859 226.2
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.