CID 129727626

Methyl 8-hydroxy-11e,17-octadecadien-9-ynoate

Structural Information

Molecular Formula
C19H30O3
SMILES
COC(=O)CCCCCCC(C#C/C=C/CCCCC=C)O
InChI
InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-12-15-18(20)16-13-10-11-14-17-19(21)22-2/h3,8-9,18,20H,1,4-7,10-11,13-14,16-17H2,2H3/b9-8+
InChIKey
FSRPQTYQXGVZDZ-CMDGGOBGSA-N
Compound name
methyl (11E)-8-hydroxyoctadeca-11,17-dien-9-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.21948 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.226756 176.4
[M+Na]+ 329.208698 181.5
[M-H]- 305.212204 173.2
[M+NH4]+ 324.253303 189.2
[M+K]+ 345.182638 176.6
[M+H-H2O]+ 289.216740 164.3
[M+HCOO]- 351.217681 189.0
[M+CH3COO]- 365.233331 209.9
[M+Na-2H]- 327.194146 173.9
[M]+ 306.21893142 175.1
[M]- 306.22002858 175.1
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

No patent data available for this compound.