PubChemLite - Prednisolone caproate (C27H38O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H38O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h10,12,14,19-21,24,29,32H,4-9,11,13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

InChIKey

DNSAKUGJOSFARZ-FOMYWIRZSA-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] hexanoate

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	212.1
[M+Na]+	481.25607	215.8
[M-H]-	457.25957	213.1
[M+NH4]+	476.30067	229.7
[M+K]+	497.23001	210.9
[M+H-H2O]+	441.26411	206.8
[M+HCOO]-	503.26505	217.6
[M+CH3COO]-	517.28070	231.8
[M+Na-2H]-	479.24152	209.9
[M]+	458.26630	211.4
[M]-	458.26740	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.27413

212.1

[M+Na]+

481.25607

215.8

[M-H]-

457.25957

213.1

[M+NH4]+

476.30067

229.7

[M+K]+

497.23001

210.9

[M+H-H2O]+

441.26411

206.8

[M+HCOO]-

503.26505

217.6

[M+CH3COO]-

517.28070

231.8

[M+Na-2H]-

479.24152

209.9

[M]+

458.26630

211.4

[M]-

458.26740

211.4

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

Prednisolone caproate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe