CID 2516

17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol

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
4
Annotation Hits

131
References

2861
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 176.5
[M+Na]+ 339.19308 182.6
[M-H]- 315.19658 179.5
[M+NH4]+ 334.23768 201.6
[M+K]+ 355.16702 176.8
[M+H-H2O]+ 299.20112 170.7
[M+HCOO]- 361.20206 184.0
[M+CH3COO]- 375.21771 185.6
[M+Na-2H]- 337.17853 179.0
[M]+ 316.20331 172.1
[M]- 316.20441 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.