Leontogenin (C27H42O5)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4C(C6(C5(CCC(C6)O)C)O)C=O)C)C)OC1

InChI

InChI=1S/C27H42O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)11-19-22-18(7-8-24(19,23)3)25(4)9-6-17(29)12-26(25,30)20(22)13-28/h13,15-23,29-30H,5-12,14H2,1-4H3

InChIKey

GKGKOBNJESCNOE-UHFFFAOYSA-N

Compound name

16,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,18]nonadecane-6,2'-oxane]-19-carbaldehyde

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]+	447.310496	208.9
[M+Na]+	469.292438	214.6
[M-H]-	445.295944	214.4
[M+NH4]+	464.337043	231.2
[M+K]+	485.266378	208.8
[M+H-H2O]+	429.300480	205.6
[M+HCOO]-	491.301421	209.3
[M+CH3COO]-	505.317071	215.5
[M+Na-2H]-	467.277886	203.9
[M]+	446.30267142	203.5
[M]-	446.30376858	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.310496

208.9

[M+Na]+

469.292438

214.6

[M-H]-

445.295944

214.4

[M+NH4]+

464.337043

231.2

[M+K]+

485.266378

208.8

[M+H-H2O]+

429.300480

205.6

[M+HCOO]-

491.301421

209.3

[M+CH3COO]-

505.317071

215.5

[M+Na-2H]-

467.277886

203.9

[M]+

446.30267142

203.5

[M]-

446.30376858

203.5

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

Leontogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe