PubChemLite - Dihydrodigoxigenin (C23H36O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4[C@H]5CC(=O)OC5)O)C)O)O

InChI

InChI=1S/C23H36O5/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/h13-19,24-25,27H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,21-,22-,23-/m0/s1

InChIKey

MWPLZPAHTHIKQB-YNFYBLEISA-N

Compound name

(4R)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-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]+	393.26358	196.3
[M+Na]+	415.24552	200.2
[M-H]-	391.24902	200.1
[M+NH4]+	410.29012	216.4
[M+K]+	431.21946	195.0
[M+H-H2O]+	375.25356	192.0
[M+HCOO]-	437.25450	198.7
[M+CH3COO]-	451.27015	202.9
[M+Na-2H]-	413.23097	192.8
[M]+	392.25575	187.6
[M]-	392.25685	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.26358

196.3

[M+Na]+

415.24552

200.2

[M-H]-

391.24902

200.1

[M+NH4]+

410.29012

216.4

[M+K]+

431.21946

195.0

[M+H-H2O]+

375.25356

192.0

[M+HCOO]-

437.25450

198.7

[M+CH3COO]-

451.27015

202.9

[M+Na-2H]-

413.23097

192.8

[M]+

392.25575

187.6

[M]-

392.25685

187.6

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

Dihydrodigoxigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe