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]+ 267.195476 166.7
[M+Na]+ 289.177418 172.2
[M-H]- 265.180924 162.8
[M+NH4]+ 284.222023 180.4
[M+K]+ 305.151358 168.0
[M+H-H2O]+ 249.185460 155.3
[M+HCOO]- 311.186401 178.7
[M+CH3COO]- 325.202051 200.3
[M+Na-2H]- 287.162866 165.1
[M]+ 266.18765142 163.3
[M]- 266.18874858 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.