(3beta,17alpha,23s)-17,23-epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one (C29H46O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H46O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-24,30-31,33H,6-17H2,1-5H3

InChIKey

PGCCXLDWXXFVMP-UHFFFAOYSA-N

Compound name

1-[3-hydroxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[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]+	475.341806	216.9
[M+Na]+	497.323748	222.1
[M-H]-	473.327254	219.6
[M+NH4]+	492.368353	238.1
[M+K]+	513.297688	216.2
[M+H-H2O]+	457.331790	212.7
[M+HCOO]-	519.332731	217.5
[M+CH3COO]-	533.348381	222.5
[M+Na-2H]-	495.309196	213.9
[M]+	474.33398142	213.0
[M]-	474.33507858	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.341806

216.9

[M+Na]+

497.323748

222.1

[M-H]-

473.327254

219.6

[M+NH4]+

492.368353

238.1

[M+K]+

513.297688

216.2

[M+H-H2O]+

457.331790

212.7

[M+HCOO]-

519.332731

217.5

[M+CH3COO]-

533.348381

222.5

[M+Na-2H]-

495.309196

213.9

[M]+

474.33398142

213.0

[M]-

474.33507858

213.0

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-3,28,29-trihydroxy-27-norlanost-8-en-24-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe