PubChemLite - Dtxsid101259736 (C21H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC(=O)[C@@]2([C@@H]1[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3CC2)C)C

InChI

InChI=1S/C21H28O4/c1-12(22)25-17-11-18(24)21(3)9-7-16-15(19(17)21)5-4-13-10-14(23)6-8-20(13,16)2/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17+,19-,20+,21-/m1/s1

InChIKey

QKIKTQGMXNLZGO-CYSNJDBQSA-N

Compound name

[(8R,9S,10R,13S,14S,15S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate

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	182.3
[M+Na]+	367.18798	188.1
[M-H]-	343.19148	186.7
[M+NH4]+	362.23258	204.2
[M+K]+	383.16192	183.5
[M+H-H2O]+	327.19602	176.4
[M+HCOO]-	389.19696	192.3
[M+CH3COO]-	403.21261	214.2
[M+Na-2H]-	365.17343	181.6
[M]+	344.19821	178.5
[M]-	344.19931	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

182.3

[M+Na]+

367.18798

188.1

[M-H]-

343.19148

186.7

[M+NH4]+

362.23258

204.2

[M+K]+

383.16192

183.5

[M+H-H2O]+

327.19602

176.4

[M+HCOO]-

389.19696

192.3

[M+CH3COO]-

403.21261

214.2

[M+Na-2H]-

365.17343

181.6

[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.

Dtxsid101259736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe