Kahweol (C20H26O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12C=CC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3

InChI

InChI=1S/C20H26O3/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/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1

InChIKey

JEKMKNDURXDJAD-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),6,10-trien-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]+	315.195476	175.2
[M+Na]+	337.177418	182.3
[M-H]-	313.180924	178.7
[M+NH4]+	332.222023	200.5
[M+K]+	353.151358	176.4
[M+H-H2O]+	297.185460	169.3
[M+HCOO]-	359.186401	184.2
[M+CH3COO]-	373.202051	184.8
[M+Na-2H]-	335.162866	178.6
[M]+	314.18765142	172.2
[M]-	314.18874858	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.195476

175.2

[M+Na]+

337.177418

182.3

[M-H]-

313.180924

178.7

[M+NH4]+

332.222023

200.5

[M+K]+

353.151358

176.4

[M+H-H2O]+

297.185460

169.3

[M+HCOO]-

359.186401

184.2

[M+CH3COO]-

373.202051

184.8

[M+Na-2H]-

335.162866

178.6

[M]+

314.18765142

172.2

[M]-

314.18874858

172.2

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

Kahweol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe