Comfrey (C20H31NO7)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]

InChI

InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+

InChIKey

MTHHNSCIBYQVSB-AWNIVKPZSA-N

Compound name

[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

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]+	398.217326	196.0
[M+Na]+	420.199268	197.7
[M-H]-	396.202774	194.2
[M+NH4]+	415.243873	209.7
[M+K]+	436.173208	191.6
[M+H-H2O]+	380.207310	197.5
[M+HCOO]-	442.208251	205.2
[M+CH3COO]-	456.223901	205.2
[M+Na-2H]-	418.184716	193.9
[M]+	397.20950142	194.5
[M]-	397.21059858	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.217326

196.0

[M+Na]+

420.199268

197.7

[M-H]-

396.202774

194.2

[M+NH4]+

415.243873

209.7

[M+K]+

436.173208

191.6

[M+H-H2O]+

380.207310

197.5

[M+HCOO]-

442.208251

205.2

[M+CH3COO]-

456.223901

205.2

[M+Na-2H]-

418.184716

193.9

[M]+

397.20950142

194.5

[M]-

397.21059858

194.5

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

Comfrey

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe