104239-97-6 (C19H27NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h8,10-15H,3-7,9H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1

InChIKey

FDESQZBVTKLIQN-MLGOENBGSA-N

Compound name

(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-carboxylic acid

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]+	318.206376	178.5
[M+Na]+	340.188318	183.4
[M-H]-	316.191824	178.8
[M+NH4]+	335.232923	198.6
[M+K]+	356.162258	177.5
[M+H-H2O]+	300.196360	172.1
[M+HCOO]-	362.197301	184.7
[M+CH3COO]-	376.212951	186.2
[M+Na-2H]-	338.173766	178.0
[M]+	317.19855142	170.1
[M]-	317.19964858	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

318.206376

178.5

[M+Na]+

340.188318

183.4

[M-H]-

316.191824

178.8

[M+NH4]+

335.232923

198.6

[M+K]+

356.162258

177.5

[M+H-H2O]+

300.196360

172.1

[M+HCOO]-

362.197301

184.7

[M+CH3COO]-

376.212951

186.2

[M+Na-2H]-

338.173766

178.0

[M]+

317.19855142

170.1

[M]-

317.19964858

170.1

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

104239-97-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe