CID 131839739

22-methyl-5z,9z-triacontadienoic acid

Structural Information

Molecular Formula
C31H58O2
SMILES
CCCCCCCCC(C)CCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C31H58O2/c1-3-4-5-6-21-24-27-30(2)28-25-22-19-17-15-13-11-9-7-8-10-12-14-16-18-20-23-26-29-31(32)33/h10,12,18,20,30H,3-9,11,13-17,19,21-29H2,1-2H3,(H,32,33)/b12-10-,20-18-
InChIKey
YLYYCNNPOMROGW-VSEGLXAPSA-N
Compound name
(5Z,9Z)-22-methyltriaconta-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.4437 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.45098 233.8
[M+Na]+ 485.43292 236.9
[M-H]- 461.43642 214.9
[M+NH4]+ 480.47752 228.5
[M+K]+ 501.40686 223.2
[M+H-H2O]+ 445.44096 225.1
[M+HCOO]- 507.44190 236.6
[M+CH3COO]- 521.45755 240.5
[M+Na-2H]- 483.41837 224.7
[M]+ 462.44315 229.6
[M]- 462.44425 229.6
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.