PubChemLite - Lasiocarpine n-oxide (C21H33NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-,22?/m0/s1

InChIKey

AABILZKQMVKFHP-LRBDFNDQSA-N

Compound name

[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-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]+	428.22788	193.1
[M+Na]+	450.20982	195.8
[M+NH4]+	445.25442	196.0
[M+K]+	466.18376	200.9
[M-H]-	426.21332	187.6
[M+Na-2H]-	448.19527	190.2
[M]+	427.22005	191.3
[M]-	427.22115	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.22788

193.1

[M+Na]+

450.20982

195.8

[M+NH4]+

445.25442

196.0

[M+K]+

466.18376

200.9

[M-H]-

426.21332

187.6

[M+Na-2H]-

448.19527

190.2

[M]+

427.22005

191.3

[M]-

427.22115

191.3

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

Lasiocarpine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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