CID 21773816

Bosseopentaenoic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
CCCCC/C=C\C=C\C=C\C=C/C/C=C\CCCC(=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/h6-13,15-16H,2-5,14,17-19H2,1H3,(H,21,22)/b7-6-,9-8+,11-10+,13-12-,16-15-
InChIKey
QQXWWCIEPUFZQL-JMFSJNRSSA-N
Compound name
(5Z,8Z,10E,12E,14Z)-icosa-5,8,10,12,14-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1538
Patents

302.22458 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 180.6
[M+Na]+ 325.21380 183.6
[M-H]- 301.21730 177.3
[M+NH4]+ 320.25840 195.2
[M+K]+ 341.18774 176.5
[M+H-H2O]+ 285.22184 174.4
[M+HCOO]- 347.22278 199.1
[M+CH3COO]- 361.23843 203.0
[M+Na-2H]- 323.19925 178.8
[M]+ 302.22403 183.0
[M]- 302.22513 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe