PubChemLite - 103335-55-3 (C19H29NO3)

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(CCC(=O)N4)C

InChI

InChI=1S/C19H29NO3/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/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1

InChIKey

MJXIPHMGYJXKLJ-MLGOENBGSA-N

Compound name

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[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]+	320.22203	180.5
[M+Na]+	342.20397	187.2
[M+NH4]+	337.24857	191.0
[M+K]+	358.17791	179.6
[M-H]-	318.20747	180.5
[M+Na-2H]-	340.18942	180.2
[M]+	319.21420	181.3
[M]-	319.21530	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.22203

180.5

[M+Na]+

342.20397

187.2

[M+NH4]+

337.24857

191.0

[M+K]+

358.17791

179.6

[M-H]-

318.20747

180.5

[M+Na-2H]-

340.18942

180.2

[M]+

319.21420

181.3

[M]-

319.21530

181.3

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

103335-55-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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