PubChemLite - 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	209.2
[M+Na]+	469.29244	215.3
[M+NH4]+	464.33704	221.4
[M+K]+	485.26638	208.4
[M-H]-	445.29594	213.5
[M+Na-2H]-	467.27789	206.3
[M]+	446.30267	211.5
[M]-	446.30377	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.31050

209.2

[M+Na]+

469.29244

215.3

[M+NH4]+

464.33704

221.4

[M+K]+

485.26638

208.4

[M-H]-

445.29594

213.5

[M+Na-2H]-

467.27789

206.3

[M]+

446.30267

211.5

[M]-

446.30377

211.5

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