PubChemLite - Symphytine (C20H31NO6)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O

InChI

InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1

InChIKey

MVWPTZQHBOWRTF-SMLWLWDZSA-N

Compound name

[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-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]+	382.22243	194.7
[M+Na]+	404.20437	196.5
[M-H]-	380.20787	194.2
[M+NH4]+	399.24897	208.0
[M+K]+	420.17831	195.7
[M+H-H2O]+	364.21241	190.1
[M+HCOO]-	426.21335	204.9
[M+CH3COO]-	440.22900	215.4
[M+Na-2H]-	402.18982	187.9
[M]+	381.21460	196.3
[M]-	381.21570	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.22243

194.7

[M+Na]+

404.20437

196.5

[M-H]-

380.20787

194.2

[M+NH4]+

399.24897

208.0

[M+K]+

420.17831

195.7

[M+H-H2O]+

364.21241

190.1

[M+HCOO]-

426.21335

204.9

[M+CH3COO]-

440.22900

215.4

[M+Na-2H]-

402.18982

187.9

[M]+

381.21460

196.3

[M]-

381.21570

196.3

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

Symphytine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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