PubChemLite - 21-(acetyloxy)-17-hydroxypregn-4-ene-3,20-dione (C23H32O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

InChI

InChI=1S/C23H32O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,27H,4-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1

InChIKey

HPAKILCZTKWIFK-JZTHCNPZSA-N

Compound name

[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-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]+	389.23226	194.4
[M+Na]+	411.21420	198.8
[M-H]-	387.21770	196.9
[M+NH4]+	406.25880	215.4
[M+K]+	427.18814	194.4
[M+H-H2O]+	371.22224	189.0
[M+HCOO]-	433.22318	201.3
[M+CH3COO]-	447.23883	219.3
[M+Na-2H]-	409.19965	193.5
[M]+	388.22443	190.7
[M]-	388.22553	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.23226

194.4

[M+Na]+

411.21420

198.8

[M-H]-

387.21770

196.9

[M+NH4]+

406.25880

215.4

[M+K]+

427.18814

194.4

[M+H-H2O]+

371.22224

189.0

[M+HCOO]-

433.22318

201.3

[M+CH3COO]-

447.23883

219.3

[M+Na-2H]-

409.19965

193.5

[M]+

388.22443

190.7

[M]-

388.22553

190.7

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

21-(acetyloxy)-17-hydroxypregn-4-ene-3,20-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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