PubChemLite - (3beta,17alpha,23s,24s)-17,23-epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one (C29H46O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H46O5/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/h17,20-23,30-32H,7-16H2,1-6H3

InChIKey

FGFZDTLKZFGANR-UHFFFAOYSA-N

Compound name

3-hydroxy-4-(hydroxymethyl)-5'-(1-hydroxypropyl)-3',4,10,13,14-pentamethylspiro[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]+	475.34181	215.3
[M+Na]+	497.32375	221.3
[M-H]-	473.32725	218.3
[M+NH4]+	492.36835	236.8
[M+K]+	513.29769	215.5
[M+H-H2O]+	457.33179	211.7
[M+HCOO]-	519.33273	215.9
[M+CH3COO]-	533.34838	234.4
[M+Na-2H]-	495.30920	212.0
[M]+	474.33398	211.8
[M]-	474.33508	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.34181

215.3

[M+Na]+

497.32375

221.3

[M-H]-

473.32725

218.3

[M+NH4]+

492.36835

236.8

[M+K]+

513.29769

215.5

[M+H-H2O]+

457.33179

211.7

[M+HCOO]-

519.33273

215.9

[M+CH3COO]-

533.34838

234.4

[M+Na-2H]-

495.30920

212.0

[M]+

474.33398

211.8

[M]-

474.33508

211.8

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

(3beta,17alpha,23s,24s)-17,23-epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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