PubChemLite - Omaveloxolone (C33H44F2N2O3)

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)NC(=O)C(C)(F)F

InChI

InChI=1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1

InChIKey

RJCWBNBKOKFWNY-IDPLTSGASA-N

Compound name

N-[(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-decahydropicen-4a-yl]-2,2-difluoropropanamide

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]+	555.33928	227.3
[M+Na]+	577.32122	239.7
[M-H]-	553.32472	228.9
[M+NH4]+	572.36582	245.6
[M+K]+	593.29516	225.3
[M+H-H2O]+	537.32926	213.1
[M+HCOO]-	599.33020	225.6
[M+CH3COO]-	613.34585	262.9
[M+Na-2H]-	575.30667	228.5
[M]+	554.33145	218.1
[M]-	554.33255	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.33928

227.3

[M+Na]+

577.32122

239.7

[M-H]-

553.32472

228.9

[M+NH4]+

572.36582

245.6

[M+K]+

593.29516

225.3

[M+H-H2O]+

537.32926

213.1

[M+HCOO]-

599.33020

225.6

[M+CH3COO]-

613.34585

262.9

[M+Na-2H]-

575.30667

228.5

[M]+

554.33145

218.1

[M]-

554.33255

218.1

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

Omaveloxolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe