CID 52921791

5,7s-methyl-2e,4e-hexadecadienoic acid

Structural Information

Molecular Formula
C18H32O2
SMILES
CCCCCCCCC[C@H](C)C/C(=C/C=C/C(=O)O)/C
InChI
InChI=1S/C18H32O2/c1-4-5-6-7-8-9-10-12-16(2)15-17(3)13-11-14-18(19)20/h11,13-14,16H,4-10,12,15H2,1-3H3,(H,19,20)/b14-11+,17-13+/t16-/m0/s1
InChIKey
IKCOREQMJNIDSQ-KSSGDZMESA-N
Compound name
(2E,4E,7S)-5,7-dimethylhexadeca-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.24023 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.24751 177.3
[M+Na]+ 303.22945 179.5
[M-H]- 279.23295 174.3
[M+NH4]+ 298.27405 192.6
[M+K]+ 319.20339 175.8
[M+H-H2O]+ 263.23749 171.3
[M+HCOO]- 325.23843 193.8
[M+CH3COO]- 339.25408 203.1
[M+Na-2H]- 301.21490 173.7
[M]+ 280.23968 179.9
[M]- 280.24078 179.9
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.