PubChemLite - Prorenoate potassium (C23H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@]5(CCC(=O)O)O)C

InChI

InChI=1S/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26)/t14-,15+,16+,17+,20-,21-,22+,23-/m1/s1

InChIKey

OHZWNMVYJJTNKU-VAFIVCJBSA-N

Compound name

3-[(1R,2R,4R,10R,11S,14S,15R,18S)-15-hydroxy-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]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]+	373.23735	192.2
[M+Na]+	395.21929	199.5
[M-H]-	371.22279	195.0
[M+NH4]+	390.26389	209.3
[M+K]+	411.19323	193.7
[M+H-H2O]+	355.22733	188.0
[M+HCOO]-	417.22827	196.3
[M+CH3COO]-	431.24392	199.4
[M+Na-2H]-	393.20474	192.2
[M]+	372.22952	191.3
[M]-	372.23062	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.23735

192.2

[M+Na]+

395.21929

199.5

[M-H]-

371.22279

195.0

[M+NH4]+

390.26389

209.3

[M+K]+

411.19323

193.7

[M+H-H2O]+

355.22733

188.0

[M+HCOO]-

417.22827

196.3

[M+CH3COO]-

431.24392

199.4

[M+Na-2H]-

393.20474

192.2

[M]+

372.22952

191.3

[M]-

372.23062

191.3

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

Prorenoate potassium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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