PubChemLite - Precondylocarpine acetate (C23H27N2O4)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C=[N+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC

InChI

InChI=1S/C23H27N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,13,19,24H,9-12,14H2,1-3H3/q+1/b16-4-/t19-,23-/m0/s1

InChIKey

YCGQEMDBJBQBSW-ISNKGDJGSA-N

Compound name

methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9,14-pentaene-2-carboxylate

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]+	396.20436	217.0
[M+Na]+	418.18630	214.6
[M-H]-	394.18980	215.6
[M+NH4]+	413.23090	215.7
[M+K]+	434.16024	214.9
[M+H-H2O]+	378.19434	211.8
[M+HCOO]-	440.19528	215.8
[M+CH3COO]-	454.21093	215.9
[M+Na-2H]-	416.17175	215.9
[M]+	395.19653	215.7
[M]-	395.19763	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.20436

217.0

[M+Na]+

418.18630

214.6

[M-H]-

394.18980

215.6

[M+NH4]+

413.23090

215.7

[M+K]+

434.16024

214.9

[M+H-H2O]+

378.19434

211.8

[M+HCOO]-

440.19528

215.8

[M+CH3COO]-

454.21093

215.9

[M+Na-2H]-

416.17175

215.9

[M]+

395.19653

215.7

[M]-

395.19763

215.7

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

Precondylocarpine acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe