16-formyl-gitoxigenin (C24H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H34O6/c1-22-7-5-16(26)10-15(22)3-4-18-17(22)6-8-23(2)21(14-9-20(27)29-12-14)19(30-13-25)11-24(18,23)28/h9,13,15-19,21,26,28H,3-8,10-12H2,1-2H3/t15-,16+,17?,18?,19+,21+,22+,23-,24+/m1/s1

InChIKey

WPPUBSWJDJKYDK-DMQWCLGJSA-N

Compound name

[(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-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-16-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]+	419.242806	199.5
[M+Na]+	441.224748	204.3
[M-H]-	417.228254	204.8
[M+NH4]+	436.269353	219.1
[M+K]+	457.198688	199.8
[M+H-H2O]+	401.232790	194.6
[M+HCOO]-	463.233731	204.9
[M+CH3COO]-	477.249381	206.9
[M+Na-2H]-	439.210196	197.3
[M]+	418.23498142	195.0
[M]-	418.23607858	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.242806

199.5

[M+Na]+

441.224748

204.3

[M-H]-

417.228254

204.8

[M+NH4]+

436.269353

219.1

[M+K]+

457.198688

199.8

[M+H-H2O]+

401.232790

194.6

[M+HCOO]-

463.233731

204.9

[M+CH3COO]-

477.249381

206.9

[M+Na-2H]-

439.210196

197.3

[M]+

418.23498142

195.0

[M]-

418.23607858

195.0

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

16-formyl-gitoxigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe