PubChemLite - Ns00117776 (C19H26O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3[C@@H]([C@@H]1CCC2=O)CC(C4=CC(=O)CC[C@]34C)O

InChI

InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13+,14-,16?,18-,19+/m1/s1

InChIKey

WVAMBAWFDOYFOD-HAMDJXSXSA-N

Compound name

(8S,9R,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

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]+	303.19548	172.7
[M+Na]+	325.17742	179.3
[M-H]-	301.18092	176.2
[M+NH4]+	320.22202	195.9
[M+K]+	341.15136	173.5
[M+H-H2O]+	285.18546	167.1
[M+HCOO]-	347.18640	182.7
[M+CH3COO]-	361.20205	182.4
[M+Na-2H]-	323.16287	173.3
[M]+	302.18765	166.5
[M]-	302.18875	166.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.19548

172.7

[M+Na]+

325.17742

179.3

[M-H]-

301.18092

176.2

[M+NH4]+

320.22202

195.9

[M+K]+

341.15136

173.5

[M+H-H2O]+

285.18546

167.1

[M+HCOO]-

347.18640

182.7

[M+CH3COO]-

361.20205

182.4

[M+Na-2H]-

323.16287

173.3

[M]+

302.18765

166.5

[M]-

302.18875

166.5

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

Ns00117776

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe