PubChemLite - Bardoxolone (C31H41NO4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)O

InChI

InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1

InChIKey

TXGZJQLMVSIZEI-UQMAOPSPSA-N

Compound name

(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-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]+	492.31084	214.0
[M+Na]+	514.29278	227.4
[M-H]-	490.29628	217.8
[M+NH4]+	509.33738	234.5
[M+K]+	530.26672	212.5
[M+H-H2O]+	474.30082	201.1
[M+HCOO]-	536.30176	214.2
[M+CH3COO]-	550.31741	219.8
[M+Na-2H]-	512.27823	215.2
[M]+	491.30301	207.0
[M]-	491.30411	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.31084

214.0

[M+Na]+

514.29278

227.4

[M-H]-

490.29628

217.8

[M+NH4]+

509.33738

234.5

[M+K]+

530.26672

212.5

[M+H-H2O]+

474.30082

201.1

[M+HCOO]-

536.30176

214.2

[M+CH3COO]-

550.31741

219.8

[M+Na-2H]-

512.27823

215.2

[M]+

491.30301

207.0

[M]-

491.30411

207.0

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

Bardoxolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe