14-hydroxy-3-oxo-1,4,20,22-bufatetraenolide (C24H28O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H28O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6-7,10,13-14,18-20,27H,4-5,8-9,11-12H2,1-2H3/t18-,19+,20-,22+,23-,24+/m1/s1

InChIKey

YRBVLOVGZCCAQL-FIJLXMTKSA-N

Compound name

5-[(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]pyran-2-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]+	381.206036	190.7
[M+Na]+	403.187978	198.7
[M-H]-	379.191484	198.5
[M+NH4]+	398.232583	210.9
[M+K]+	419.161918	193.4
[M+H-H2O]+	363.196020	182.2
[M+HCOO]-	425.196961	201.0
[M+CH3COO]-	439.212611	200.1
[M+Na-2H]-	401.173426	193.3
[M]+	380.19821142	187.7
[M]-	380.19930858	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.206036

190.7

[M+Na]+

403.187978

198.7

[M-H]-

379.191484

198.5

[M+NH4]+

398.232583

210.9

[M+K]+

419.161918

193.4

[M+H-H2O]+

363.196020

182.2

[M+HCOO]-

425.196961

201.0

[M+CH3COO]-

439.212611

200.1

[M+Na-2H]-

401.173426

193.3

[M]+

380.19821142

187.7

[M]-

380.19930858

187.7

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

14-hydroxy-3-oxo-1,4,20,22-bufatetraenolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe