PubChemLite - Delta1,4-digitoxigenone (C23H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=CC(=O)C=C[C@]35C

InChI

InChI=1S/C23H28O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h5,8,11-12,17-19,26H,3-4,6-7,9-10,13H2,1-2H3/t17-,18+,19-,21+,22-,23+/m1/s1

InChIKey

ICDZNUWPLDJOTP-QZGNAIIZSA-N

Compound name

3-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-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]+	369.20604	188.2
[M+Na]+	391.18798	195.6
[M-H]-	367.19148	196.0
[M+NH4]+	386.23258	210.8
[M+K]+	407.16192	190.2
[M+H-H2O]+	351.19602	182.3
[M+HCOO]-	413.19696	198.4
[M+CH3COO]-	427.21261	197.8
[M+Na-2H]-	389.17343	188.0
[M]+	368.19821	184.5
[M]-	368.19931	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.20604

188.2

[M+Na]+

391.18798

195.6

[M-H]-

367.19148

196.0

[M+NH4]+

386.23258

210.8

[M+K]+

407.16192

190.2

[M+H-H2O]+

351.19602

182.3

[M+HCOO]-

413.19696

198.4

[M+CH3COO]-

427.21261

197.8

[M+Na-2H]-

389.17343

188.0

[M]+

368.19821

184.5

[M]-

368.19931

184.5

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

Delta1,4-digitoxigenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe