PubChemLite - Testolic acid (C19H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]([C@H]3CCC(=O)O)(C)O

InChI

InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1

InChIKey

KMUJXIPRPXRPTP-DZBHQSCQSA-N

Compound name

3-[(1S,2S,4aS,4bR,10aR)-2-hydroxy-2,4b-dimethyl-7-oxo-3,4,4a,5,6,9,10,10a-octahydro-1H-phenanthren-1-yl]propanoic 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]+	321.20604	176.7
[M+Na]+	343.18798	181.3
[M-H]-	319.19148	177.7
[M+NH4]+	338.23258	195.6
[M+K]+	359.16192	177.2
[M+H-H2O]+	303.19602	171.3
[M+HCOO]-	365.19696	185.4
[M+CH3COO]-	379.21261	205.6
[M+Na-2H]-	341.17343	177.8
[M]+	320.19821	171.4
[M]-	320.19931	171.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.20604

176.7

[M+Na]+

343.18798

181.3

[M-H]-

319.19148

177.7

[M+NH4]+

338.23258

195.6

[M+K]+

359.16192

177.2

[M+H-H2O]+

303.19602

171.3

[M+HCOO]-

365.19696

185.4

[M+CH3COO]-

379.21261

205.6

[M+Na-2H]-

341.17343

177.8

[M]+

320.19821

171.4

[M]-

320.19931

171.4

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

Testolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe