CID 90382235

65919-53-1

Structural Information

Molecular Formula
C22H34O2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC
InChI
InChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-21H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKey
VWHAHPVYEMPWTO-JEBPEJKESA-N
Compound name
methyl (6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

330.2559 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.263176 189.1
[M+Na]+ 353.245118 191.7
[M-H]- 329.248624 186.9
[M+NH4]+ 348.289723 203.3
[M+K]+ 369.219058 185.1
[M+H-H2O]+ 313.253160 182.2
[M+HCOO]- 375.254101 208.4
[M+CH3COO]- 389.269751 210.9
[M+Na-2H]- 351.230566 186.7
[M]+ 330.25535142 194.1
[M]- 330.25644858 194.1
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