1816-83-7 (C21H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C

InChI

InChI=1S/C21H28O4/c1-12(22)25-18-11-14-15-4-5-19(24)21(15,3)9-7-16(14)20(2)8-6-13(23)10-17(18)20/h10,14-16,18H,4-9,11H2,1-3H3/t14-,15-,16-,18+,20+,21-/m0/s1

InChIKey

WGJULUODXUVWJZ-YBKKEEBTSA-N

Compound name

[(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-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]+	345.206036	182.3
[M+Na]+	367.187978	188.1
[M-H]-	343.191484	186.7
[M+NH4]+	362.232583	204.2
[M+K]+	383.161918	183.5
[M+H-H2O]+	327.196020	176.4
[M+HCOO]-	389.196961	192.3
[M+CH3COO]-	403.212611	214.2
[M+Na-2H]-	365.173426	181.6
[M]+	344.19821142	178.5
[M]-	344.19930858	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.206036

182.3

[M+Na]+

367.187978

188.1

[M-H]-

343.191484

186.7

[M+NH4]+

362.232583

204.2

[M+K]+

383.161918

183.5

[M+H-H2O]+

327.196020

176.4

[M+HCOO]-

389.196961

192.3

[M+CH3COO]-

403.212611

214.2

[M+Na-2H]-

365.173426

181.6

[M]+

344.19821142

178.5

[M]-

344.19930858

178.5

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

1816-83-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe