Cepagenin (C27H42O5)

Structural Information

Molecular Formula

SMILES

CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C

InChI

InChI=1S/C27H42O5/c1-14-13-31-27(12-21(14)29)15(2)24-22(32-27)11-20-18-6-5-16-9-17(28)10-23(30)26(16,4)19(18)7-8-25(20,24)3/h5,14-15,17-24,28-30H,6-13H2,1-4H3

InChIKey

MHNJMWLWHYJLNF-UHFFFAOYSA-N

Compound name

5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4',14,16-triol

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	209.7
[M+Na]+	469.29244	214.5
[M-H]-	445.29594	213.8
[M+NH4]+	464.33704	228.1
[M+K]+	485.26638	209.2
[M+H-H2O]+	429.30048	204.5
[M+HCOO]-	491.30142	207.4
[M+CH3COO]-	505.31707	215.3
[M+Na-2H]-	467.27789	205.0
[M]+	446.30267	202.3
[M]-	446.30377	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.31050

209.7

[M+Na]+

469.29244

214.5

[M-H]-

445.29594

213.8

[M+NH4]+

464.33704

228.1

[M+K]+

485.26638

209.2

[M+H-H2O]+

429.30048

204.5

[M+HCOO]-

491.30142

207.4

[M+CH3COO]-

505.31707

215.3

[M+Na-2H]-

467.27789

205.0

[M]+

446.30267

202.3

[M]-

446.30377

202.3

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

Cepagenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe