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	205.0
[M+Na]+	514.29278	212.9
[M+NH4]+	509.33738	215.6
[M+K]+	530.26672	194.9
[M-H]-	490.29628	199.9
[M+Na-2H]-	512.27823	207.8
[M]+	491.30301	204.7
[M]-	491.30411	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.31084

205.0

[M+Na]+

514.29278

212.9

[M+NH4]+

509.33738

215.6

[M+K]+

530.26672

194.9

[M-H]-

490.29628

199.9

[M+Na-2H]-

512.27823

207.8

[M]+

491.30301

204.7

[M]-

491.30411

204.7

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