PubChemLite - (11beta)-21-(acetyloxy)-11-hydroxypregna-1,4,16-triene-3,20-dione (C23H28O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)C1=CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C

InChI

InChI=1S/C23H28O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h7-10,16-17,19,21,26H,4-6,11-12H2,1-3H3/t16-,17-,19-,21+,22-,23-/m0/s1

InChIKey

ABGUZAVIFZZDDZ-MHYQPVDNSA-N

Compound name

[2-[(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[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]+	385.20094	191.7
[M+Na]+	407.18288	197.7
[M-H]-	383.18638	195.3
[M+NH4]+	402.22748	211.3
[M+K]+	423.15682	193.1
[M+H-H2O]+	367.19092	186.1
[M+HCOO]-	429.19186	201.6
[M+CH3COO]-	443.20751	220.1
[M+Na-2H]-	405.16833	190.9
[M]+	384.19311	190.8
[M]-	384.19421	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.20094

191.7

[M+Na]+

407.18288

197.7

[M-H]-

383.18638

195.3

[M+NH4]+

402.22748

211.3

[M+K]+

423.15682

193.1

[M+H-H2O]+

367.19092

186.1

[M+HCOO]-

429.19186

201.6

[M+CH3COO]-

443.20751

220.1

[M+Na-2H]-

405.16833

190.9

[M]+

384.19311

190.8

[M]-

384.19421

190.8

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

(11beta)-21-(acetyloxy)-11-hydroxypregna-1,4,16-triene-3,20-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe