PubChemLite - Prednicarbate (C27H36O8)

Structural Information

Molecular Formula

SMILES

CCC(=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)OC(=O)OCC

InChI

InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1

InChIKey

FNPXMHRZILFCKX-KAJVQRHHSA-N

Compound name

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

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]+	489.24831	214.1
[M+Na]+	511.23025	217.7
[M-H]-	487.23375	216.3
[M+NH4]+	506.27485	230.8
[M+K]+	527.20419	215.4
[M+H-H2O]+	471.23829	209.0
[M+HCOO]-	533.23923	220.5
[M+CH3COO]-	547.25488	237.4
[M+Na-2H]-	509.21570	212.4
[M]+	488.24048	216.7
[M]-	488.24158	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.24831

214.1

[M+Na]+

511.23025

217.7

[M-H]-

487.23375

216.3

[M+NH4]+

506.27485

230.8

[M+K]+

527.20419

215.4

[M+H-H2O]+

471.23829

209.0

[M+HCOO]-

533.23923

220.5

[M+CH3COO]-

547.25488

237.4

[M+Na-2H]-

509.21570

212.4

[M]+

488.24048

216.7

[M]-

488.24158

216.7

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

Prednicarbate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe