PubChemLite - Prednival (C26H36O6)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)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)C(=O)CO

InChI

InChI=1S/C26H36O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h9,11,13,18-20,23,27,29H,4-8,10,12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1

InChIKey

BOFKYYWJAOZDPB-FZNHGJLXSA-N

Compound name

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

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]+	445.25848	207.2
[M+Na]+	467.24042	213.0
[M+NH4]+	462.28502	216.7
[M+K]+	483.21436	204.3
[M-H]-	443.24392	206.1
[M+Na-2H]-	465.22587	207.6
[M]+	444.25065	207.7
[M]-	444.25175	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.25848

207.2

[M+Na]+

467.24042

213.0

[M+NH4]+

462.28502

216.7

[M+K]+

483.21436

204.3

[M-H]-

443.24392

206.1

[M+Na-2H]-

465.22587

207.6

[M]+

444.25065

207.7

[M]-

444.25175

207.7

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

Prednival

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe