PubChemLite - (3beta,5alpha,6beta,22e,24r)-23-methylergosta-7,22-diene-3,5,6-triol (C29H48O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C(=C/C(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)O)C)/C

InChI

InChI=1S/C29H48O3/c1-17(2)20(5)18(3)14-19(4)23-8-9-24-22-15-26(31)29(32)16-21(30)10-13-28(29,7)25(22)11-12-27(23,24)6/h14-15,17,19-21,23-26,30-32H,8-13,16H2,1-7H3/b18-14+

InChIKey

CZRJCGNHTAJYEV-NBVRZTHBSA-N

Compound name

10,13-dimethyl-17-[(E)-4,5,6-trimethylhept-3-en-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol

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]+	445.36763	213.4
[M+Na]+	467.34957	217.8
[M+NH4]+	462.39417	224.0
[M+K]+	483.32351	209.2
[M-H]-	443.35307	213.1
[M+Na-2H]-	465.33502	212.3
[M]+	444.35980	214.0
[M]-	444.36090	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.36763

213.4

[M+Na]+

467.34957

217.8

[M+NH4]+

462.39417

224.0

[M+K]+

483.32351

209.2

[M-H]-

443.35307

213.1

[M+Na-2H]-

465.33502

212.3

[M]+

444.35980

214.0

[M]-

444.36090

214.0

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

(3beta,5alpha,6beta,22e,24r)-23-methylergosta-7,22-diene-3,5,6-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe