CID 6443704

27-methyl-5,9-octacosadienoic acid

Structural Information

Molecular Formula
C29H54O2
SMILES
CC(C)CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C29H54O2/c1-28(2)26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)31/h11,13,19,21,28H,3-10,12,14-18,20,22-27H2,1-2H3,(H,30,31)/b13-11-,21-19-
InChIKey
QRBQVYGYVPJGGV-ZPIUPWHUSA-N
Compound name
(5Z,9Z)-27-methyloctacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

434.41238 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.41966 225.3
[M+Na]+ 457.40160 223.1
[M-H]- 433.40510 220.0
[M+NH4]+ 452.44620 221.4
[M+K]+ 473.37554 216.0
[M+H-H2O]+ 417.40964 217.0
[M+HCOO]- 479.41058 230.2
[M+CH3COO]- 493.42623 234.7
[M+Na-2H]- 455.38705 217.3
[M]+ 434.41183 232.7
[M]- 434.41293 232.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe