Kahweol acetate (C22H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@]1(CC23CC[C@@H]4C5=C(C=C[C@]4([C@@H]2CC[C@@H]1C3)C)OC=C5)O

InChI

InChI=1S/C22H28O4/c1-14(23)26-13-22(24)12-21-9-5-17-16-7-10-25-18(16)6-8-20(17,2)19(21)4-3-15(22)11-21/h6-8,10,15,17,19,24H,3-5,9,11-13H2,1-2H3/t15-,17-,19+,20-,21?,22+/m1/s1

InChIKey

OJLWVPDNBQAHRT-PCEBFAEYSA-N

Compound name

[(4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl]methyl acetate

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]+	357.206036	186.2
[M+Na]+	379.187978	192.5
[M-H]-	355.191484	190.6
[M+NH4]+	374.232583	210.2
[M+K]+	395.161918	187.8
[M+H-H2O]+	339.196020	180.2
[M+HCOO]-	401.196961	195.2
[M+CH3COO]-	415.212611	195.4
[M+Na-2H]-	377.173426	188.2
[M]+	356.19821142	185.6
[M]-	356.19930858	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.206036

186.2

[M+Na]+

379.187978

192.5

[M-H]-

355.191484

190.6

[M+NH4]+

374.232583

210.2

[M+K]+

395.161918

187.8

[M+H-H2O]+

339.196020

180.2

[M+HCOO]-

401.196961

195.2

[M+CH3COO]-

415.212611

195.4

[M+Na-2H]-

377.173426

188.2

[M]+

356.19821142

185.6

[M]-

356.19930858

185.6

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

Kahweol acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe