PubChemLite - Lasiocarpine (C21H33NO7)

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)OC)(C(C)(C)O)O

InChI

InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-/m0/s1

InChIKey

QHOZSLCIKHUPSU-LPLKQDONSA-N

Compound name

[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-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]+	412.23298	199.8
[M+Na]+	434.21492	201.5
[M-H]-	410.21842	199.4
[M+NH4]+	429.25952	212.0
[M+K]+	450.18886	201.4
[M+H-H2O]+	394.22296	195.8
[M+HCOO]-	456.22390	209.3
[M+CH3COO]-	470.23955	219.9
[M+Na-2H]-	432.20037	195.8
[M]+	411.22515	203.3
[M]-	411.22625	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.23298

199.8

[M+Na]+

434.21492

201.5

[M-H]-

410.21842

199.4

[M+NH4]+

429.25952

212.0

[M+K]+

450.18886

201.4

[M+H-H2O]+

394.22296

195.8

[M+HCOO]-

456.22390

209.3

[M+CH3COO]-

470.23955

219.9

[M+Na-2H]-

432.20037

195.8

[M]+

411.22515

203.3

[M]-

411.22625

203.3

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

Lasiocarpine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe