PubChemLite - 5alpha-hydroxy-6beta-methyltigogenin (C28H46O4)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CCC(C6)O)C)O)C)C)C)OC1

InChI

InChI=1S/C28H46O4/c1-16-6-11-28(31-15-16)18(3)24-23(32-28)13-22-20-12-17(2)27(30)14-19(29)7-10-26(27,5)21(20)8-9-25(22,24)4/h16-24,29-30H,6-15H2,1-5H3

InChIKey

KEOLCBLQBIWDBI-UHFFFAOYSA-N

Compound name

5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18-diol

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]+	447.34688	211.3
[M+Na]+	469.32882	215.7
[M-H]-	445.33232	215.9
[M+NH4]+	464.37342	231.8
[M+K]+	485.30276	210.1
[M+H-H2O]+	429.33686	204.8
[M+HCOO]-	491.33780	208.5
[M+CH3COO]-	505.35345	216.7
[M+Na-2H]-	467.31427	206.4
[M]+	446.33905	202.8
[M]-	446.34015	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.34688

211.3

[M+Na]+

469.32882

215.7

[M-H]-

445.33232

215.9

[M+NH4]+

464.37342

231.8

[M+K]+

485.30276

210.1

[M+H-H2O]+

429.33686

204.8

[M+HCOO]-

491.33780

208.5

[M+CH3COO]-

505.35345

216.7

[M+Na-2H]-

467.31427

206.4

[M]+

446.33905

202.8

[M]-

446.34015

202.8

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

5alpha-hydroxy-6beta-methyltigogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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