CID 21773622

(4z,7z,9e,11e,13z,16z,19z)-docosa-4,7,9,11,13,16,19-heptaenoic acid

Structural Information

Molecular Formula
C22H30O2
SMILES
CC/C=C\C/C=C\C/C=C\C=C\C=C\C=C/C/C=C\CCC(=O)O
InChI
InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-16,18-19H,2,5,8,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,12-11+,14-13+,16-15-,19-18-
InChIKey
ONCVIMINFCGUNI-SXKGLJMYSA-N
Compound name
(4Z,7Z,9E,11E,13Z,16Z,19Z)-docosa-4,7,9,11,13,16,19-heptaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.22458 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.23186 186.2
[M+Na]+ 349.21380 189.1
[M-H]- 325.21730 182.7
[M+NH4]+ 344.25840 199.8
[M+K]+ 365.18774 180.3
[M+H-H2O]+ 309.22184 179.8
[M+HCOO]- 371.22278 204.5
[M+CH3COO]- 385.23843 206.1
[M+Na-2H]- 347.19925 183.4
[M]+ 326.22403 187.8
[M]- 326.22513 187.8
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.