PubChemLite - Methylprednisolone (C22H30O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O

InChI

InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1

InChIKey

VHRSUDSXCMQTMA-PJHHCJLFSA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-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]+	375.21660	189.4
[M+Na]+	397.19854	196.3
[M-H]-	373.20204	190.6
[M+NH4]+	392.24314	210.5
[M+K]+	413.17248	190.7
[M+H-H2O]+	357.20658	185.2
[M+HCOO]-	419.20752	195.9
[M+CH3COO]-	433.22317	214.8
[M+Na-2H]-	395.18399	189.4
[M]+	374.20877	185.8
[M]-	374.20987	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21660

189.4

[M+Na]+

397.19854

196.3

[M-H]-

373.20204

190.6

[M+NH4]+

392.24314

210.5

[M+K]+

413.17248

190.7

[M+H-H2O]+

357.20658

185.2

[M+HCOO]-

419.20752

195.9

[M+CH3COO]-

433.22317

214.8

[M+Na-2H]-

395.18399

189.4

[M]+

374.20877

185.8

[M]-

374.20987

185.8

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

Methylprednisolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe