PubChemLite - 4-aza-5alpha-androstane-3,17-dione (C18H27NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)N[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C

InChI

InChI=1S/C18H27NO2/c1-17-10-8-16(21)19-14(17)5-3-11-12-4-6-15(20)18(12,2)9-7-13(11)17/h11-14H,3-10H2,1-2H3,(H,19,21)/t11-,12-,13-,14+,17+,18-/m0/s1

InChIKey

KMGNQIWYDLGYQZ-BYYBLHGYSA-N

Compound name

(3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-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]+	290.21148	172.4
[M+Na]+	312.19342	177.6
[M-H]-	288.19692	173.9
[M+NH4]+	307.23802	194.5
[M+K]+	328.16736	171.5
[M+H-H2O]+	272.20146	165.4
[M+HCOO]-	334.20240	179.9
[M+CH3COO]-	348.21805	180.9
[M+Na-2H]-	310.17887	172.5
[M]+	289.20365	163.0
[M]-	289.20475	163.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

290.21148

172.4

[M+Na]+

312.19342

177.6

[M-H]-

288.19692

173.9

[M+NH4]+

307.23802

194.5

[M+K]+

328.16736

171.5

[M+H-H2O]+

272.20146

165.4

[M+HCOO]-

334.20240

179.9

[M+CH3COO]-

348.21805

180.9

[M+Na-2H]-

310.17887

172.5

[M]+

289.20365

163.0

[M]-

289.20475

163.0

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

4-aza-5alpha-androstane-3,17-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe