PubChemLite - Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-17-hydroxy-16-methyl-, (16beta)- (C24H30O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C

InChI

InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3/t14-,18+,20-,22-,23-,24-/m0/s1

InChIKey

AAPZMQVULRVUEU-NZDAKWCRSA-N

Compound name

[2-[(8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	399.21660	195.1
[M+Na]+	421.19854	201.9
[M-H]-	397.20204	198.7
[M+NH4]+	416.24314	216.2
[M+K]+	437.17248	197.2
[M+H-H2O]+	381.20658	189.7
[M+HCOO]-	443.20752	204.6
[M+CH3COO]-	457.22317	222.7
[M+Na-2H]-	419.18399	195.1
[M]+	398.20877	195.0
[M]-	398.20987	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.21660

195.1

[M+Na]+

421.19854

201.9

[M-H]-

397.20204

198.7

[M+NH4]+

416.24314

216.2

[M+K]+

437.17248

197.2

[M+H-H2O]+

381.20658

189.7

[M+HCOO]-

443.20752

204.6

[M+CH3COO]-

457.22317

222.7

[M+Na-2H]-

419.18399

195.1

[M]+

398.20877

195.0

[M]-

398.20987

195.0

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

Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-17-hydroxy-16-methyl-, (16beta)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe