Echihumiline (C20H31NO7)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)(C)O)O)O

InChI

InChI=1S/C20H31NO7/c1-12(2)10-16(23)28-15-7-9-21-8-6-14(17(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6,10,13,15,17,22,25-26H,7-9,11H2,1-5H3/t13-,15+,17+,20-/m0/s1

InChIKey

XQRINBJLKOBTMI-XEQBAVFLSA-N

Compound name

[(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-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	195.7
[M+Na]+	420.199268	197.3
[M-H]-	396.202774	194.0
[M+NH4]+	415.243873	207.7
[M+K]+	436.173208	196.7
[M+H-H2O]+	380.207310	192.0
[M+HCOO]-	442.208251	203.9
[M+CH3COO]-	456.223901	214.9
[M+Na-2H]-	418.184716	191.7
[M]+	397.20950142	197.0
[M]-	397.21059858	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.217326

195.7

[M+Na]+

420.199268

197.3

[M-H]-

396.202774

194.0

[M+NH4]+

415.243873

207.7

[M+K]+

436.173208

196.7

[M+H-H2O]+

380.207310

192.0

[M+HCOO]-

442.208251

203.9

[M+CH3COO]-

456.223901

214.9

[M+Na-2H]-

418.184716

191.7

[M]+

397.20950142

197.0

[M]-

397.21059858

197.0

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

Echihumiline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe