CID 538453

12,15-octadecadiynoic acid, methyl ester

Structural Information

Molecular Formula
C19H30O2
SMILES
CCC#CCC#CCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3,6,9-18H2,1-2H3
InChIKey
WAQDJMLHOZJJPM-UHFFFAOYSA-N
Compound name
methyl octadeca-12,15-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.22458 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.231856 169.5
[M+Na]+ 313.213798 176.8
[M-H]- 289.217304 169.6
[M+NH4]+ 308.258403 180.3
[M+K]+ 329.187738 172.4
[M+H-H2O]+ 273.221840 155.4
[M+HCOO]- 335.222781 177.3
[M+CH3COO]- 349.238431 222.5
[M+Na-2H]- 311.199246 168.1
[M]+ 290.22403142 165.5
[M]- 290.22512858 165.5
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.