Tsaa-328 (C22H32O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O3/c1-4-14-12-20-19-7-5-15-11-16(24)6-8-17(15)18(19)9-10-22(20,3)21(14)25-13(2)23/h11,14,17-21H,4-10,12H2,1-3H3/t14-,17-,18+,19+,20-,21-,22-/m0/s1

InChIKey

CFEWNKYXYQEFOP-WFYCFNDHSA-N

Compound name

[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-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]+	345.242416	186.0
[M+Na]+	367.224358	190.0
[M-H]-	343.227864	189.9
[M+NH4]+	362.268963	206.0
[M+K]+	383.198298	185.0
[M+H-H2O]+	327.232400	179.6
[M+HCOO]-	389.233341	195.4
[M+CH3COO]-	403.248991	216.0
[M+Na-2H]-	365.209806	183.1
[M]+	344.23459142	181.2
[M]-	344.23568858	181.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.242416

186.0

[M+Na]+

367.224358

190.0

[M-H]-

343.227864

189.9

[M+NH4]+

362.268963

206.0

[M+K]+

383.198298

185.0

[M+H-H2O]+

327.232400

179.6

[M+HCOO]-

389.233341

195.4

[M+CH3COO]-

403.248991

216.0

[M+Na-2H]-

365.209806

183.1

[M]+

344.23459142

181.2

[M]-

344.23568858

181.2

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

Tsaa-328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe