PubChemLite - (3beta,17alpha,23s)-17,23-epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one (C29H46O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)O)C)C)C)C

InChI

InChI=1S/C29H46O4/c1-7-21(31)22-16-18(2)29(33-22)15-14-27(5)20-8-9-23-25(3,19(20)10-13-28(27,29)6)12-11-24(32)26(23,4)17-30/h18,22-24,30,32H,7-17H2,1-6H3

InChIKey

WKRCCXBCFBIWPN-UHFFFAOYSA-N

Compound name

1-[3-hydroxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one

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]+	459.34688	213.2
[M+Na]+	481.32882	219.0
[M-H]-	457.33232	217.3
[M+NH4]+	476.37342	235.8
[M+K]+	497.30276	212.9
[M+H-H2O]+	441.33686	208.4
[M+HCOO]-	503.33780	215.2
[M+CH3COO]-	517.35345	219.6
[M+Na-2H]-	479.31427	209.8
[M]+	458.33905	209.2
[M]-	458.34015	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.34688

213.2

[M+Na]+

481.32882

219.0

[M-H]-

457.33232

217.3

[M+NH4]+

476.37342

235.8

[M+K]+

497.30276

212.9

[M+H-H2O]+

441.33686

208.4

[M+HCOO]-

503.33780

215.2

[M+CH3COO]-

517.35345

219.6

[M+Na-2H]-

479.31427

209.8

[M]+

458.33905

209.2

[M]-

458.34015

209.2

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

(3beta,17alpha,23s)-17,23-epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe