CID 21158997

(e)-octadeca-15-en-9,11,13-triynoic acid

Structural Information

Molecular Formula
C18H22O2
SMILES
CC/C=C/C#CC#CC#CCCCCCCCC(=O)O
InChI
InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,11-17H2,1H3,(H,19,20)/b4-3+
InChIKey
PNPJTOHNBYQMEA-ONEGZZNKSA-N
Compound name
(E)-octadec-15-en-9,11,13-triynoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

270.162 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.169276 172.8
[M+Na]+ 293.151218 179.8
[M-H]- 269.154724 174.8
[M+NH4]+ 288.195823 179.5
[M+K]+ 309.125158 175.5
[M+H-H2O]+ 253.159260 161.2
[M+HCOO]- 315.160201 175.0
[M+CH3COO]- 329.175851 233.4
[M+Na-2H]- 291.136666 169.8
[M]+ 270.16145142 166.1
[M]- 270.16254858 166.1
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

No patent data available for this compound.