(16alpha)-21-(acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione (C23H28O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)C=C[C@@]43C)C)O)O

InChI

InChI=1S/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3/t16-,18+,19-,21+,22+,23+/m1/s1

InChIKey

LUROGHOZLOFASD-ZPDKUKPCSA-N

Compound name

[2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-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]+	401.195876	194.1
[M+Na]+	423.177818	200.7
[M-H]-	399.181324	196.5
[M+NH4]+	418.222423	214.3
[M+K]+	439.151758	196.3
[M+H-H2O]+	383.185860	189.2
[M+HCOO]-	445.186801	202.5
[M+CH3COO]-	459.202451	219.9
[M+Na-2H]-	421.163266	194.7
[M]+	400.18805142	193.6
[M]-	400.18914858	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.195876

194.1

[M+Na]+

423.177818

200.7

[M-H]-

399.181324

196.5

[M+NH4]+

418.222423

214.3

[M+K]+

439.151758

196.3

[M+H-H2O]+

383.185860

189.2

[M+HCOO]-

445.186801

202.5

[M+CH3COO]-

459.202451

219.9

[M+Na-2H]-

421.163266

194.7

[M]+

400.18805142

193.6

[M]-

400.18914858

193.6

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

(16alpha)-21-(acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe