PubChemLite - Digitoxigenin formate (C24H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H34O5/c1-22-8-5-17(29-14-25)12-16(22)3-4-20-19(22)6-9-23(2)18(7-10-24(20,23)27)15-11-21(26)28-13-15/h11,14,16-20,27H,3-10,12-13H2,1-2H3/t16-,17+,18-,19?,20?,22+,23-,24+/m1/s1

InChIKey

CYFZCSUWVQGZIF-ZXRSHIDQSA-N

Compound name

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

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]+	403.24791	197.5
[M+Na]+	425.22985	202.1
[M-H]-	401.23335	203.9
[M+NH4]+	420.27445	218.2
[M+K]+	441.20379	197.4
[M+H-H2O]+	385.23789	191.6
[M+HCOO]-	447.23883	204.3
[M+CH3COO]-	461.25448	205.2
[M+Na-2H]-	423.21530	195.4
[M]+	402.24008	192.5
[M]-	402.24118	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.24791

197.5

[M+Na]+

425.22985

202.1

[M-H]-

401.23335

203.9

[M+NH4]+

420.27445

218.2

[M+K]+

441.20379

197.4

[M+H-H2O]+

385.23789

191.6

[M+HCOO]-

447.23883

204.3

[M+CH3COO]-

461.25448

205.2

[M+Na-2H]-

423.21530

195.4

[M]+

402.24008

192.5

[M]-

402.24118

192.5

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

Digitoxigenin formate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe