PubChemLite - Prednisolone tebutate (C27H38O6)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O

InChI

InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1

InChIKey

HUMXXHTVHHLNRO-KAJVQRHHSA-N

Compound name

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3,3-dimethylbutanoate

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]+	459.27413	211.7
[M+Na]+	481.25607	215.8
[M-H]-	457.25957	212.9
[M+NH4]+	476.30067	229.5
[M+K]+	497.23001	211.9
[M+H-H2O]+	441.26411	207.7
[M+HCOO]-	503.26505	215.6
[M+CH3COO]-	517.28070	231.7
[M+Na-2H]-	479.24152	211.3
[M]+	458.26630	210.7
[M]-	458.26740	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.27413

211.7

[M+Na]+

481.25607

215.8

[M-H]-

457.25957

212.9

[M+NH4]+

476.30067

229.5

[M+K]+

497.23001

211.9

[M+H-H2O]+

441.26411

207.7

[M+HCOO]-

503.26505

215.6

[M+CH3COO]-

517.28070

231.7

[M+Na-2H]-

479.24152

211.3

[M]+

458.26630

210.7

[M]-

458.26740

210.7

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

Prednisolone tebutate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe