CID 10038569

Petroraspailyne a2

Structural Information

Molecular Formula
C16H26O3
SMILES
CC(C)CCCC/C=C\C#C/C=C\OC[C@H](CO)O
InChI
InChI=1S/C16H26O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-19-14-16(18)13-17/h3-4,10,12,15-18H,5,7,9,11,13-14H2,1-2H3/b4-3-,12-10-/t16-/m0/s1
InChIKey
MACMPNKFCAKIDK-NMMJBCQNSA-N
Compound name
(2S)-3-[(1Z,5Z)-11-methyldodeca-1,5-dien-3-ynoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.1882 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.19548 166.7
[M+Na]+ 289.17742 172.2
[M-H]- 265.18092 162.8
[M+NH4]+ 284.22202 180.4
[M+K]+ 305.15136 168.0
[M+H-H2O]+ 249.18546 155.3
[M+HCOO]- 311.18640 178.7
[M+CH3COO]- 325.20205 200.3
[M+Na-2H]- 287.16287 165.1
[M]+ 266.18765 163.3
[M]- 266.18875 163.3
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.