PubChemLite - 16-o-methylcafestol (C21H30O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)OC)C=CO3

InChI

InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1

InChIKey

BDVVNPOGDNWUOI-GVOJMRIRSA-N

Compound name

[(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methanol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.22676	181.3
[M+Na]+	353.20870	189.6
[M+NH4]+	348.25330	195.6
[M+K]+	369.18264	180.5
[M-H]-	329.21220	184.5
[M+Na-2H]-	351.19415	182.9
[M]+	330.21893	183.8
[M]-	330.22003	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

181.3

[M+Na]+

353.20870

189.6

[M+NH4]+

348.25330

195.6

[M+K]+

369.18264

180.5

[M-H]-

329.21220

184.5

[M+Na-2H]-

351.19415

182.9

[M]+

330.21893

183.8

[M]-

330.22003

183.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

16-o-methylcafestol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe