CID 554085

13,16-octadecadiynoic acid, methyl ester

Structural Information

Molecular Formula
C19H30O2
SMILES
CC#CCC#CCCCCCCCCCCCC(=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/h5,8-18H2,1-2H3
InChIKey
ZYHFSUXBIVWHCX-UHFFFAOYSA-N
Compound name
methyl octadeca-13,16-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

290.22458 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.231856 169.2
[M+Na]+ 313.213798 176.4
[M-H]- 289.217304 169.2
[M+NH4]+ 308.258403 179.9
[M+K]+ 329.187738 172.0
[M+H-H2O]+ 273.221840 155.0
[M+HCOO]- 335.222781 177.0
[M+CH3COO]- 349.238431 222.9
[M+Na-2H]- 311.199246 167.8
[M]+ 290.22403142 165.2
[M]- 290.22512858 165.2
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

patents stripe