Adonitoxilogenin (C23H34O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=CC(=O)OC4)O)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO

InChI

InChI=1S/C23H34O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,14-18,20,24-26,28H,2-7,9-12H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1

InChIKey

VTVVFVBUSNAGTA-IMLMFIFQSA-N

Compound name

3-[(3S,5R,8R,9S,10R,13R,14S,16S,17R)-3,14,16-trihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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]+	407.242806	197.5
[M+Na]+	429.224748	201.9
[M-H]-	405.228254	200.5
[M+NH4]+	424.269353	216.5
[M+K]+	445.198688	196.7
[M+H-H2O]+	389.232790	193.6
[M+HCOO]-	451.233731	200.1
[M+CH3COO]-	465.249381	204.1
[M+Na-2H]-	427.210196	195.3
[M]+	406.23498142	190.3
[M]-	406.23607858	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.242806

197.5

[M+Na]+

429.224748

201.9

[M-H]-

405.228254

200.5

[M+NH4]+

424.269353

216.5

[M+K]+

445.198688

196.7

[M+H-H2O]+

389.232790

193.6

[M+HCOO]-

451.233731

200.1

[M+CH3COO]-

465.249381

204.1

[M+Na-2H]-

427.210196

195.3

[M]+

406.23498142

190.3

[M]-

406.23607858

190.3

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

Adonitoxilogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe