CID 9971702

Petroraspailyne a3

Structural Information

Molecular Formula
C18H30O3
SMILES
CCC(C)CCCCC/C=C\C#C/C=C\OC[C@H](CO)O
InChI
InChI=1S/C18H30O3/c1-3-17(2)13-11-9-7-5-4-6-8-10-12-14-21-16-18(20)15-19/h4,6,12,14,17-20H,3,5,7,9,11,13,15-16H2,1-2H3/b6-4-,14-12-/t17?,18-/m0/s1
InChIKey
POILPAKVYRBZLL-RGYGYDOCSA-N
Compound name
(2S)-3-[(1Z,5Z)-12-methyltetradeca-1,5-dien-3-ynoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.21948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.226756 174.4
[M+Na]+ 317.208698 179.2
[M-H]- 293.212204 170.1
[M+NH4]+ 312.253303 187.1
[M+K]+ 333.182638 174.4
[M+H-H2O]+ 277.216740 162.6
[M+HCOO]- 339.217681 185.8
[M+CH3COO]- 353.233331 205.7
[M+Na-2H]- 315.194146 171.8
[M]+ 294.21893142 171.6
[M]- 294.22002858 171.6
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.