CID 5320688

Panaquinquecol 1

Structural Information

Molecular Formula
C18H28O3
SMILES
CCCCCCCC(C(CC#CC#CC(C=C)O)O)OC
InChI
InChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3
InChIKey
QSLYECSTHSYXDL-UHFFFAOYSA-N
Compound name
10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

292.20386 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 174.5
[M+Na]+ 315.19308 180.8
[M-H]- 291.19658 172.8
[M+NH4]+ 310.23768 183.9
[M+K]+ 331.16702 176.8
[M+H-H2O]+ 275.20112 160.7
[M+HCOO]- 337.20206 179.3
[M+CH3COO]- 351.21771 220.3
[M+Na-2H]- 313.17853 170.6
[M]+ 292.20331 167.7
[M]- 292.20441 167.7
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

patents stripe