PubChemLite - Neridienone b (C21H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC(=O)[C@]4([C@H]3CC[C@@H]4[C@@H](CO)O)C

InChI

InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1

InChIKey

NCBLKWGLSQARQJ-BJSXQCTJSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-17-[(1S)-1,2-dihydroxyethyl]-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione

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]+	345.20604	183.4
[M+Na]+	367.18798	189.1
[M-H]-	343.19148	185.5
[M+NH4]+	362.23258	204.1
[M+K]+	383.16192	183.4
[M+H-H2O]+	327.19602	178.1
[M+HCOO]-	389.19696	191.7
[M+CH3COO]-	403.21261	210.6
[M+Na-2H]-	365.17343	182.9
[M]+	344.19821	178.5
[M]-	344.19931	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

183.4

[M+Na]+

367.18798

189.1

[M-H]-

343.19148

185.5

[M+NH4]+

362.23258

204.1

[M+K]+

383.16192

183.4

[M+H-H2O]+

327.19602

178.1

[M+HCOO]-

389.19696

191.7

[M+CH3COO]-

403.21261

210.6

[M+Na-2H]-

365.17343

182.9

[M]+

344.19821

178.5

[M]-

344.19931

178.5

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

Neridienone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe