Atractyligenin (C19H28O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12C[C@@H](C[C@H]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)C(=O)O)O

InChI

InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,15+,16+,18-,19-/m1/s1

InChIKey

YRHWUYVCCPXYMB-JIMOHSCASA-N

Compound name

(1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

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]+	321.206036	178.0
[M+Na]+	343.187978	182.2
[M-H]-	319.191484	177.5
[M+NH4]+	338.232583	199.1
[M+K]+	359.161918	176.4
[M+H-H2O]+	303.196020	173.8
[M+HCOO]-	365.196961	182.5
[M+CH3COO]-	379.212611	204.6
[M+Na-2H]-	341.173426	176.8
[M]+	320.19821142	169.7
[M]-	320.19930858	169.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.206036

178.0

[M+Na]+

343.187978

182.2

[M-H]-

319.191484

177.5

[M+NH4]+

338.232583

199.1

[M+K]+

359.161918

176.4

[M+H-H2O]+

303.196020

173.8

[M+HCOO]-

365.196961

182.5

[M+CH3COO]-

379.212611

204.6

[M+Na-2H]-

341.173426

176.8

[M]+

320.19821142

169.7

[M]-

320.19930858

169.7

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

Atractyligenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe