PubChemLite - Digoxigenone (C23H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@H]1CCC3C2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C

InChI

InChI=1S/C23H30O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14,16-18,27H,3-8,10-12H2,1-2H3/t14-,16-,17?,18?,21+,22+,23+/m1/s1

InChIKey

SHRGTLYZJIVTMQ-HAXYUZPQSA-N

Compound name

(5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,4,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12-dione

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]+	387.21660	191.4
[M+Na]+	409.19854	197.6
[M-H]-	385.20204	198.4
[M+NH4]+	404.24314	213.0
[M+K]+	425.17248	192.6
[M+H-H2O]+	369.20658	186.3
[M+HCOO]-	431.20752	198.7
[M+CH3COO]-	445.22317	200.1
[M+Na-2H]-	407.18399	189.4
[M]+	386.20877	186.0
[M]-	386.20987	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.21660

191.4

[M+Na]+

409.19854

197.6

[M-H]-

385.20204

198.4

[M+NH4]+

404.24314

213.0

[M+K]+

425.17248

192.6

[M+H-H2O]+

369.20658

186.3

[M+HCOO]-

431.20752

198.7

[M+CH3COO]-

445.22317

200.1

[M+Na-2H]-

407.18399

189.4

[M]+

386.20877

186.0

[M]-

386.20987

186.0

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

Digoxigenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe