CID 10332462

Petroraspailyne a1

Structural Information

Molecular Formula
C15H24O3
SMILES
CCCCCC/C=C\C#C/C=C\OC[C@H](CO)O
InChI
InChI=1S/C15H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h7-8,11-12,15-17H,2-6,13-14H2,1H3/b8-7-,12-11-/t15-/m0/s1
InChIKey
VXUJPAMTNKYUJA-BXHGANSESA-N
Compound name
(2S)-3-[(1Z,5Z)-dodeca-1,5-dien-3-ynoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.17255 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 161.4
[M+Na]+ 275.16177 167.6
[M-H]- 251.16527 157.6
[M+NH4]+ 270.20637 175.7
[M+K]+ 291.13571 163.1
[M+H-H2O]+ 235.16981 150.1
[M+HCOO]- 297.17075 174.6
[M+CH3COO]- 311.18640 196.9
[M+Na-2H]- 273.14722 161.5
[M]+ 252.17200 158.3
[M]- 252.17310 158.3
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.