PubChemLite - Deprodone (C21H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O

InChI

InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1

InChIKey

KQZSMOGWYFPKCH-UJPCIWJBSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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	182.8
[M+Na]+	367.18798	189.9
[M-H]-	343.19148	185.4
[M+NH4]+	362.23258	205.7
[M+K]+	383.16192	184.3
[M+H-H2O]+	327.19602	177.9
[M+HCOO]-	389.19696	191.2
[M+CH3COO]-	403.21261	210.4
[M+Na-2H]-	365.17343	183.7
[M]+	344.19821	178.6
[M]-	344.19931	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

182.8

[M+Na]+

367.18798

189.9

[M-H]-

343.19148

185.4

[M+NH4]+

362.23258

205.7

[M+K]+

383.16192

184.3

[M+H-H2O]+

327.19602

177.9

[M+HCOO]-

389.19696

191.2

[M+CH3COO]-

403.21261

210.4

[M+Na-2H]-

365.17343

183.7

[M]+

344.19821

178.6

[M]-

344.19931

178.6

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

Deprodone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe