CID 145721311

Pantheric acid a

Structural Information

Molecular Formula
C22H40O3
SMILES
CCCCCCCCCCCCCCCC[C@@H](/C=C\C=C\C(=O)O)O
InChI
InChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)19-16-17-20-22(24)25/h16-17,19-21,23H,2-15,18H2,1H3,(H,24,25)/b19-16-,20-17+/t21-/m0/s1
InChIKey
KKPWDPXWIUPCGB-XUQULAACSA-N
Compound name
(2E,4Z,6S)-6-hydroxydocosa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.29776 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.30504 198.0
[M+Na]+ 375.28698 198.2
[M-H]- 351.29048 192.6
[M+NH4]+ 370.33158 209.6
[M+K]+ 391.26092 192.6
[M+H-H2O]+ 335.29502 191.0
[M+HCOO]- 397.29596 212.8
[M+CH3COO]- 411.31161 213.5
[M+Na-2H]- 373.27243 193.1
[M]+ 352.29721 202.2
[M]- 352.29831 202.2
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

No patent data available for this compound.