Anadoline (C20H31NO7)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OCC(C)[C@@H]([C@@H](C)C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O

InChI

InChI=1S/C20H31NO7/c1-5-12(2)19(24)27-10-13(3)18(23)14(4)20(25)28-11-15-6-8-21(26)9-7-16(22)17(15)21/h5-6,13-14,16-18,22-23H,7-11H2,1-4H3/b12-5+/t13?,14-,16-,17-,18+,21?/m1/s1

InChIKey

BIKQEQZZNGCJDA-KSIKZPOJSA-N

Compound name

[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R,3S)-3-hydroxy-2,4-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxypentanoate

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	197.6
[M+Na]+	420.199268	198.7
[M-H]-	396.202774	195.5
[M+NH4]+	415.243873	211.0
[M+K]+	436.173208	192.5
[M+H-H2O]+	380.207310	198.3
[M+HCOO]-	442.208251	207.3
[M+CH3COO]-	456.223901	205.8
[M+Na-2H]-	418.184716	192.3
[M]+	397.20950142	195.9
[M]-	397.21059858	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.217326

197.6

[M+Na]+

420.199268

198.7

[M-H]-

396.202774

195.5

[M+NH4]+

415.243873

211.0

[M+K]+

436.173208

192.5

[M+H-H2O]+

380.207310

198.3

[M+HCOO]-

442.208251

207.3

[M+CH3COO]-

456.223901

205.8

[M+Na-2H]-

418.184716

192.3

[M]+

397.20950142

195.9

[M]-

397.21059858

195.9

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

Anadoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe