PubChemLite - Dihydroprecondylocarpine acetate (C23H29N2O4)

Structural Information

Molecular Formula

SMILES

CCC1C=[N+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC

InChI

InChI=1S/C23H29N2O4/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/h5-8,13,16,19,24H,4,9-12,14H2,1-3H3/q+1/t16?,19-,23-/m0/s1

InChIKey

QXQMGTOURBIIKD-RUMUXARQSA-N

Compound name

methyl (1S,2S)-2-(acetyloxymethyl)-16-ethyl-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]+	398.22002	217.0
[M+Na]+	420.20196	214.6
[M-H]-	396.20546	215.6
[M+NH4]+	415.24656	215.7
[M+K]+	436.17590	214.9
[M+H-H2O]+	380.21000	211.8
[M+HCOO]-	442.21094	215.8
[M+CH3COO]-	456.22659	215.9
[M+Na-2H]-	418.18741	215.9
[M]+	397.21219	215.6
[M]-	397.21329	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.22002

217.0

[M+Na]+

420.20196

214.6

[M-H]-

396.20546

215.6

[M+NH4]+

415.24656

215.7

[M+K]+

436.17590

214.9

[M+H-H2O]+

380.21000

211.8

[M+HCOO]-

442.21094

215.8

[M+CH3COO]-

456.22659

215.9

[M+Na-2H]-

418.18741

215.9

[M]+

397.21219

215.6

[M]-

397.21329

215.6

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

Dihydroprecondylocarpine acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe