PubChemLite - 103335-41-7 (C20H29NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)OC)CC[C@@H]4[C@@]3(C=CC(=O)N4)C

InChI

InChI=1S/C20H29NO3/c1-19-10-8-14-12(13(19)5-6-15(19)18(23)24-3)4-7-16-20(14,2)11-9-17(22)21-16/h9,11-16H,4-8,10H2,1-3H3,(H,21,22)/t12-,13-,14-,15+,16+,19-,20+/m0/s1

InChIKey

WMSQGMYJYBSBKA-ALHYADCGSA-N

Compound name

methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-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]+	332.22203	182.5
[M+Na]+	354.20397	187.4
[M-H]-	330.20747	184.0
[M+NH4]+	349.24857	202.9
[M+K]+	370.17791	182.0
[M+H-H2O]+	314.21201	175.6
[M+HCOO]-	376.21295	189.9
[M+CH3COO]-	390.22860	190.5
[M+Na-2H]-	352.18942	181.9
[M]+	331.21420	176.0
[M]-	331.21530	176.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.22203

182.5

[M+Na]+

354.20397

187.4

[M-H]-

330.20747

184.0

[M+NH4]+

349.24857

202.9

[M+K]+

370.17791

182.0

[M+H-H2O]+

314.21201

175.6

[M+HCOO]-

376.21295

189.9

[M+CH3COO]-

390.22860

190.5

[M+Na-2H]-

352.18942

181.9

[M]+

331.21420

176.0

[M]-

331.21530

176.0

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

103335-41-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe