PubChemLite - (8s,9s,10r,13s,14s)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-3,11-dione (C21H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4C(=O)CO)C

InChI

InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16?,19+,20-,21-/m0/s1

InChIKey

FUFLCEKSBBHCMO-IWBQTIMDSA-N

Compound name

(8S,9S,10R,13S,14S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-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	182.7
[M+Na]+	367.18798	188.1
[M-H]-	343.19148	185.8
[M+NH4]+	362.23258	203.9
[M+K]+	383.16192	182.7
[M+H-H2O]+	327.19602	177.3
[M+HCOO]-	389.19696	191.2
[M+CH3COO]-	403.21261	212.6
[M+Na-2H]-	365.17343	181.7
[M]+	344.19821	177.4
[M]-	344.19931	177.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

182.7

[M+Na]+

367.18798

188.1

[M-H]-

343.19148

185.8

[M+NH4]+

362.23258

203.9

[M+K]+

383.16192

182.7

[M+H-H2O]+

327.19602

177.3

[M+HCOO]-

389.19696

191.2

[M+CH3COO]-

403.21261

212.6

[M+Na-2H]-

365.17343

181.7

[M]+

344.19821

177.4

[M]-

344.19931

177.4

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

(8s,9s,10r,13s,14s)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-3,11-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe