Gitoxigenin (C23H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1

InChIKey

PVAMXWLZJKTXFW-VQMOFDJESA-N

Compound name

3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-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]+	391.247906	194.8
[M+Na]+	413.229848	199.8
[M-H]-	389.233354	199.2
[M+NH4]+	408.274453	215.2
[M+K]+	429.203788	194.5
[M+H-H2O]+	373.237890	190.4
[M+HCOO]-	435.238831	198.8
[M+CH3COO]-	449.254481	202.1
[M+Na-2H]-	411.215296	192.3
[M]+	390.24008142	187.6
[M]-	390.24117858	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.247906

194.8

[M+Na]+

413.229848

199.8

[M-H]-

389.233354

199.2

[M+NH4]+

408.274453

215.2

[M+K]+

429.203788

194.5

[M+H-H2O]+

373.237890

190.4

[M+HCOO]-

435.238831

198.8

[M+CH3COO]-

449.254481

202.1

[M+Na-2H]-

411.215296

192.3

[M]+

390.24008142

187.6

[M]-

390.24117858

187.6

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

Gitoxigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe