Cafestol (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](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/t13-,15-,17+,18-,19+,20+/m1/s1

InChIKey

DNJVYWXIDISQRD-HWUKTEKMSA-N

Compound name

(1S,4S,12S,13R,16R,17R)-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

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]+	317.211136	176.5
[M+Na]+	339.193078	182.6
[M-H]-	315.196584	179.5
[M+NH4]+	334.237683	201.6
[M+K]+	355.167018	176.8
[M+H-H2O]+	299.201120	170.7
[M+HCOO]-	361.202061	184.0
[M+CH3COO]-	375.217711	185.6
[M+Na-2H]-	337.178526	179.0
[M]+	316.20331142	172.1
[M]-	316.20440858	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.211136

176.5

[M+Na]+

339.193078

182.6

[M-H]-

315.196584

179.5

[M+NH4]+

334.237683

201.6

[M+K]+

355.167018

176.8

[M+H-H2O]+

299.201120

170.7

[M+HCOO]-

361.202061

184.0

[M+CH3COO]-

375.217711

185.6

[M+Na-2H]-

337.178526

179.0

[M]+

316.20331142

172.1

[M]-

316.20440858

172.1

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

Cafestol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe