PubChemLite - Benzodrocortisone (C28H34O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)OC(=O)C5=CC=CC=C5)C)O

InChI

InChI=1S/C28H34O6/c1-26-12-10-19(30)14-18(26)8-9-20-21-11-13-28(23(32)16-29,27(21,2)15-22(31)24(20)26)34-25(33)17-6-4-3-5-7-17/h3-7,14,20-22,24,29,31H,8-13,15-16H2,1-2H3/t20-,21-,22-,24+,26-,27-,28-/m0/s1

InChIKey

LPEYMYDYPGRLBU-YGZHYJPASA-N

Compound name

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

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]+	467.24281	213.7
[M+Na]+	489.22475	217.2
[M-H]-	465.22825	217.9
[M+NH4]+	484.26935	230.2
[M+K]+	505.19869	212.2
[M+H-H2O]+	449.23279	206.0
[M+HCOO]-	511.23373	218.7
[M+CH3COO]-	525.24938	231.6
[M+Na-2H]-	487.21020	211.4
[M]+	466.23498	209.2
[M]-	466.23608	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.24281

213.7

[M+Na]+

489.22475

217.2

[M-H]-

465.22825

217.9

[M+NH4]+

484.26935

230.2

[M+K]+

505.19869

212.2

[M+H-H2O]+

449.23279

206.0

[M+HCOO]-

511.23373

218.7

[M+CH3COO]-

525.24938

231.6

[M+Na-2H]-

487.21020

211.4

[M]+

466.23498

209.2

[M]-

466.23608

209.2

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

Benzodrocortisone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe