3-digitoxigenone (C23H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C

InChI

InChI=1S/C23H32O4/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/h11,15,17-19,26H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,21+,22-,23+/m1/s1

InChIKey

REJBTXQSIQFRRE-XZBQRBHSSA-N

Compound name

3-[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-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]+	373.237346	190.9
[M+Na]+	395.219288	196.3
[M-H]-	371.222794	197.6
[M+NH4]+	390.263893	213.0
[M+K]+	411.193228	191.0
[M+H-H2O]+	355.227330	185.1
[M+HCOO]-	417.228271	198.0
[M+CH3COO]-	431.243921	199.3
[M+Na-2H]-	393.204736	188.8
[M]+	372.22952142	184.2
[M]-	372.23061858	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.237346

190.9

[M+Na]+

395.219288

196.3

[M-H]-

371.222794

197.6

[M+NH4]+

390.263893

213.0

[M+K]+

411.193228

191.0

[M+H-H2O]+

355.227330

185.1

[M+HCOO]-

417.228271

198.0

[M+CH3COO]-

431.243921

199.3

[M+Na-2H]-

393.204736

188.8

[M]+

372.22952142

184.2

[M]-

372.23061858

184.2

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

3-digitoxigenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe