PubChemLite - Prednisolone acetate (C23H30O6)

Structural Information

Molecular Formula

SMILES

CC(=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/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1

InChIKey

LRJOMUJRLNCICJ-JZYPGELDSA-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] 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]+	403.21150	194.7
[M+Na]+	425.19344	201.2
[M+NH4]+	420.23804	204.7
[M+K]+	441.16738	193.2
[M-H]-	401.19694	193.8
[M+Na-2H]-	423.17889	195.8
[M]+	402.20367	195.4
[M]-	402.20477	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.21150

194.7

[M+Na]+

425.19344

201.2

[M+NH4]+

420.23804

204.7

[M+K]+

441.16738

193.2

[M-H]-

401.19694

193.8

[M+Na-2H]-

423.17889

195.8

[M]+

402.20367

195.4

[M]-

402.20477

195.4

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

Prednisolone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe