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]+ 307.22676 176.4
[M+Na]+ 329.20870 181.5
[M-H]- 305.21220 173.2
[M+NH4]+ 324.25330 189.2
[M+K]+ 345.18264 176.6
[M+H-H2O]+ 289.21674 164.3
[M+HCOO]- 351.21768 189.0
[M+CH3COO]- 365.23333 209.9
[M+Na-2H]- 327.19415 173.9
[M]+ 306.21893 175.1
[M]- 306.22003 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.