Mexrenoate potassium (C24H34O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CCC(=O)O)O)C)C(=O)OC

InChI

InChI=1S/C24H34O6/c1-22-8-4-15(25)12-14(22)13-16(21(28)30-3)20-17(22)5-9-23(2)18(20)6-10-24(23,29)11-7-19(26)27/h12,16-18,20,29H,4-11,13H2,1-3H3,(H,26,27)/t16-,17+,18+,20-,22+,23+,24-/m1/s1

InChIKey

JBXXREPMUABISH-RGKMBJPFSA-N

Compound name

3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-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]+	419.242806	200.4
[M+Na]+	441.224748	204.6
[M-H]-	417.228254	201.6
[M+NH4]+	436.269353	219.7
[M+K]+	457.198688	200.3
[M+H-H2O]+	401.232790	195.8
[M+HCOO]-	463.233731	205.5
[M+CH3COO]-	477.249381	223.7
[M+Na-2H]-	439.210196	198.8
[M]+	418.23498142	197.4
[M]-	418.23607858	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.242806

200.4

[M+Na]+

441.224748

204.6

[M-H]-

417.228254

201.6

[M+NH4]+

436.269353

219.7

[M+K]+

457.198688

200.3

[M+H-H2O]+

401.232790

195.8

[M+HCOO]-

463.233731

205.5

[M+CH3COO]-

477.249381

223.7

[M+Na-2H]-

439.210196

198.8

[M]+

418.23498142

197.4

[M]-

418.23607858

197.4

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

Mexrenoate potassium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe