CID 168499384

Yamanakanic acid

Structural Information

Molecular Formula
C21H36O2
SMILES
CCCCCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChI
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h8-9,11-12,14-15H,2-7,10,13,16-20H2,1H3,(H,22,23)/b9-8-,12-11-,15-14-
InChIKey
NSVDDLBXCXCPDL-ORZIMQNZSA-N
Compound name
(7Z,10Z,13Z)-henicosa-7,10,13-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.27155 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.27883 188.2
[M+Na]+ 343.26077 189.9
[M-H]- 319.26427 184.5
[M+NH4]+ 338.30537 201.9
[M+K]+ 359.23471 183.8
[M+H-H2O]+ 303.26881 181.4
[M+HCOO]- 365.26975 205.8
[M+CH3COO]- 379.28540 209.0
[M+Na-2H]- 341.24622 185.6
[M]+ 320.27100 192.4
[M]- 320.27210 192.4
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.