(3beta,17alpha,23r)-17,23-epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione (C29H44O5)

Structural Information

Molecular Formula

SMILES

CCC(=O)C1CC(C2(O1)CC(=O)C3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)O)C)C)C)C

InChI

InChI=1S/C29H44O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,21-23,30,32H,7-16H2,1-6H3

InChIKey

HJQFQTJAYYPCLS-UHFFFAOYSA-N

Compound name

3-hydroxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-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]+	473.326156	212.9
[M+Na]+	495.308098	219.5
[M-H]-	471.311604	217.2
[M+NH4]+	490.352703	235.1
[M+K]+	511.282038	213.9
[M+H-H2O]+	455.316140	208.9
[M+HCOO]-	517.317081	215.2
[M+CH3COO]-	531.332731	235.8
[M+Na-2H]-	493.293546	210.0
[M]+	472.31833142	210.3
[M]-	472.31942858	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.326156

212.9

[M+Na]+

495.308098

219.5

[M-H]-

471.311604

217.2

[M+NH4]+

490.352703

235.1

[M+K]+

511.282038

213.9

[M+H-H2O]+

455.316140

208.9

[M+HCOO]-

517.317081

215.2

[M+CH3COO]-

531.332731

235.8

[M+Na-2H]-

493.293546

210.0

[M]+

472.31833142

210.3

[M]-

472.31942858

210.3

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

(3beta,17alpha,23r)-17,23-epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe