CID 52921807

Shibic acid

Structural Information

Molecular Formula
C26H42O2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O
InChI
InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-25H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKey
HIFHGEKXHBBCMU-JLNKQSITSA-N
Compound name
(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

386.31848 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.32576 206.7
[M+Na]+ 409.30770 207.1
[M-H]- 385.31120 202.2
[M+NH4]+ 404.35230 217.8
[M+K]+ 425.28164 198.6
[M+H-H2O]+ 369.31574 199.3
[M+HCOO]- 431.31668 223.2
[M+CH3COO]- 445.33233 221.0
[M+Na-2H]- 407.29315 201.7
[M]+ 386.31793 211.3
[M]- 386.31903 211.3
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