CID 10587988

Petroraspailyne b3

Structural Information

Molecular Formula
C16H28O3
SMILES
CC(C)CCCCCCC#C/C=C\OC[C@H](CO)O
InChI
InChI=1S/C16H28O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-19-14-16(18)13-17/h10,12,15-18H,3-5,7,9,11,13-14H2,1-2H3/b12-10-/t16-/m0/s1
InChIKey
IOWSKCNRTHBIOJ-DMIOIOJGSA-N
Compound name
(2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.20386 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.21114 166.6
[M+Na]+ 291.19308 171.8
[M-H]- 267.19658 162.6
[M+NH4]+ 286.23768 180.3
[M+K]+ 307.16702 168.1
[M+H-H2O]+ 251.20112 155.1
[M+HCOO]- 313.20206 178.5
[M+CH3COO]- 327.21771 201.7
[M+Na-2H]- 289.17853 165.1
[M]+ 268.20331 163.9
[M]- 268.20441 163.9
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.