CID 171119081

4z,7z,9e,11e,13z-hexadecapentaenoic acid

Structural Information

Molecular Formula
C16H22O2
SMILES
CC/C=C\C=C\C=C\C=C/C/C=C\CCC(=O)O
InChI
InChI=1S/C16H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-10,12-13H,2,11,14-15H2,1H3,(H,17,18)/b4-3-,6-5+,8-7+,10-9-,13-12-
InChIKey
SCKGVDPVUFEODH-APKWISMUSA-N
Compound name
(4Z,7Z,9E,11E,13Z)-hexadeca-4,7,9,11,13-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16927 162.8
[M+Na]+ 269.15121 167.5
[M-H]- 245.15471 160.3
[M+NH4]+ 264.19581 179.7
[M+K]+ 285.12515 161.5
[M+H-H2O]+ 229.15925 157.4
[M+HCOO]- 291.16019 182.7
[M+CH3COO]- 305.17584 190.9
[M+Na-2H]- 267.13666 163.1
[M]+ 246.16144 163.7
[M]- 246.16254 163.7
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.