CID 87771207

Schembl5058604

Structural Information

Molecular Formula
C20H30O2
SMILES
C=CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChI
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2,4-5,7-8,10-11,13-14H,1,3,6,9,12,15-19H2,(H,21,22)/b5-4-,8-7-,11-10-,14-13-
InChIKey
WXWWHMAUMNQUSF-GJDCDIHCSA-N
Compound name
(7Z,10Z,13Z,16Z)-icosa-7,10,13,16,19-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

302.22458 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 180.4
[M+Na]+ 325.21380 183.2
[M-H]- 301.21730 177.0
[M+NH4]+ 320.25840 194.8
[M+K]+ 341.18774 176.2
[M+H-H2O]+ 285.22184 174.1
[M+HCOO]- 347.22278 198.8
[M+CH3COO]- 361.23843 203.7
[M+Na-2H]- 323.19925 178.5
[M]+ 302.22403 182.8
[M]- 302.22513 182.8
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

patents stripe