CID 2516

Coffeol

Structural Information

Molecular Formula
C20H28O3
SMILES
CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3
InChI
InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3
InChIKey
DNJVYWXIDISQRD-UHFFFAOYSA-N
Compound name
17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

130
References

3017
Patents

316.20386 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 176.9
[M+Na]+ 339.19308 184.8
[M+NH4]+ 334.23768 191.0
[M+K]+ 355.16702 176.2
[M-H]- 315.19658 179.6
[M+Na-2H]- 337.17853 178.2
[M]+ 316.20331 179.1
[M]- 316.20441 179.1
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