PubChemLite - 21-deacetyldeflazacort (C23H29NO5)

Structural Information

Molecular Formula

SMILES

CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)CO

InChI

InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1

InChIKey

KENSGCYKTRNIST-RVUAFKSESA-N

Compound name

(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one

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]+	400.21184	194.9
[M+Na]+	422.19378	202.8
[M-H]-	398.19728	198.0
[M+NH4]+	417.23838	215.4
[M+K]+	438.16772	197.7
[M+H-H2O]+	382.20182	189.5
[M+HCOO]-	444.20276	200.8
[M+CH3COO]-	458.21841	203.2
[M+Na-2H]-	420.17923	194.6
[M]+	399.20401	193.9
[M]-	399.20511	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.21184

194.9

[M+Na]+

422.19378

202.8

[M-H]-

398.19728

198.0

[M+NH4]+

417.23838

215.4

[M+K]+

438.16772

197.7

[M+H-H2O]+

382.20182

189.5

[M+HCOO]-

444.20276

200.8

[M+CH3COO]-

458.21841

203.2

[M+Na-2H]-

420.17923

194.6

[M]+

399.20401

193.9

[M]-

399.20511

193.9

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

21-deacetyldeflazacort

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe