PubChemLite - Schembl11567220 (C21H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)OC)CC=C4[C@@]3(CCC(C4)O)C

InChI

InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14?,15-,16-,17-,18+,20-,21-/m0/s1

InChIKey

WGYHVQYXJNPQAA-JIUSCHCVSA-N

Compound name

methyl (8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

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]+	333.24242	183.8
[M+Na]+	355.22436	188.0
[M-H]-	331.22786	186.6
[M+NH4]+	350.26896	205.6
[M+K]+	371.19830	183.0
[M+H-H2O]+	315.23240	177.8
[M+HCOO]-	377.23334	191.9
[M+CH3COO]-	391.24899	192.0
[M+Na-2H]-	353.20981	182.7
[M]+	332.23459	177.8
[M]-	332.23569	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

183.8

[M+Na]+

355.22436

188.0

[M-H]-

331.22786

186.6

[M+NH4]+

350.26896

205.6

[M+K]+

371.19830

183.0

[M+H-H2O]+

315.23240

177.8

[M+HCOO]-

377.23334

191.9

[M+CH3COO]-

391.24899

192.0

[M+Na-2H]-

353.20981

182.7

[M]+

332.23459

177.8

[M]-

332.23569

177.8

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

Schembl11567220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe