PubChemLite - 6-o-methylcerevisterol (C29H48O3)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC)C

InChI

InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/m0/s1

InChIKey

GQVCGTRDXSDAHC-KNXFMRPFSA-N

Compound name

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

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	216.2
[M+Na]+	467.34957	217.9
[M-H]-	443.35307	216.3
[M+NH4]+	462.39417	234.7
[M+K]+	483.32351	212.0
[M+H-H2O]+	427.35761	211.0
[M+HCOO]-	489.35855	217.6
[M+CH3COO]-	503.37420	233.6
[M+Na-2H]-	465.33502	209.4
[M]+	444.35980	210.7
[M]-	444.36090	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.36763

216.2

[M+Na]+

467.34957

217.9

[M-H]-

443.35307

216.3

[M+NH4]+

462.39417

234.7

[M+K]+

483.32351

212.0

[M+H-H2O]+

427.35761

211.0

[M+HCOO]-

489.35855

217.6

[M+CH3COO]-

503.37420

233.6

[M+Na-2H]-

465.33502

209.4

[M]+

444.35980

210.7

[M]-

444.36090

210.7

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

6-o-methylcerevisterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe