PubChemLite - Bardoxolone methyl (C32H43NO4)

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)OC

InChI

InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1

InChIKey

WPTTVJLTNAWYAO-KPOXMGGZSA-N

Compound name

methyl (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-carboxylate

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]+	506.32648	214.9
[M+Na]+	528.30842	228.2
[M-H]-	504.31192	219.6
[M+NH4]+	523.35302	235.5
[M+K]+	544.28236	213.8
[M+H-H2O]+	488.31646	201.3
[M+HCOO]-	550.31740	216.1
[M+CH3COO]-	564.33305	253.3
[M+Na-2H]-	526.29387	216.1
[M]+	505.31865	209.5
[M]-	505.31975	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.32648

214.9

[M+Na]+

528.30842

228.2

[M-H]-

504.31192

219.6

[M+NH4]+

523.35302

235.5

[M+K]+

544.28236

213.8

[M+H-H2O]+

488.31646

201.3

[M+HCOO]-

550.31740

216.1

[M+CH3COO]-

564.33305

253.3

[M+Na-2H]-

526.29387

216.1

[M]+

505.31865

209.5

[M]-

505.31975

209.5

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

Bardoxolone methyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe