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]+ 295.22676 174.4
[M+Na]+ 317.20870 179.2
[M-H]- 293.21220 170.1
[M+NH4]+ 312.25330 187.1
[M+K]+ 333.18264 174.4
[M+H-H2O]+ 277.21674 162.6
[M+HCOO]- 339.21768 185.8
[M+CH3COO]- 353.23333 205.7
[M+Na-2H]- 315.19415 171.8
[M]+ 294.21893 171.6
[M]- 294.22003 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.