Taccagenin (C27H42O5)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC16CCC(O6)(CO)CO

InChI

InChI=1S/C27H42O5/c1-16-23-22(31-27(16)11-10-26(14-28,15-29)32-27)13-21-19-5-4-17-12-18(30)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,28-30H,5-15H2,1-3H3

InChIKey

ALWIMEGFKSOEQI-UHFFFAOYSA-N

Compound name

5',5'-bis(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-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]+	447.31050	209.5
[M+Na]+	469.29244	214.8
[M-H]-	445.29594	214.0
[M+NH4]+	464.33704	231.2
[M+K]+	485.26638	208.9
[M+H-H2O]+	429.30048	205.8
[M+HCOO]-	491.30142	209.9
[M+CH3COO]-	505.31707	215.7
[M+Na-2H]-	467.27789	205.6
[M]+	446.30267	204.4
[M]-	446.30377	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.31050

209.5

[M+Na]+

469.29244

214.8

[M-H]-

445.29594

214.0

[M+NH4]+

464.33704

231.2

[M+K]+

485.26638

208.9

[M+H-H2O]+

429.30048

205.8

[M+HCOO]-

491.30142

209.9

[M+CH3COO]-

505.31707

215.7

[M+Na-2H]-

467.27789

205.6

[M]+

446.30267

204.4

[M]-

446.30377

204.4

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

Taccagenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe