12-hydroxy-n-methylpseudostrychnine (C22H24N2O4)

Structural Information

Molecular Formula

SMILES

CN1CCC23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1

InChI

InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22?/m0/s1

InChIKey

ZMTYENXGROJCEA-AIELXWJGSA-N

Compound name

(10S,22R,23R,24S)-15-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14(19),15,17-tetraene-12,20-dione

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]+	381.180876	217.2
[M+Na]+	403.162818	214.6
[M-H]-	379.166324	215.8
[M+NH4]+	398.207423	215.8
[M+K]+	419.136758	215.1
[M+H-H2O]+	363.170860	212.2
[M+HCOO]-	425.171801	215.9
[M+CH3COO]-	439.187451	216.0
[M+Na-2H]-	401.148266	216.0
[M]+	380.17305142	215.8
[M]-	380.17414858	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.180876

217.2

[M+Na]+

403.162818

214.6

[M-H]-

379.166324

215.8

[M+NH4]+

398.207423

215.8

[M+K]+

419.136758

215.1

[M+H-H2O]+

363.170860

212.2

[M+HCOO]-

425.171801

215.9

[M+CH3COO]-

439.187451

216.0

[M+Na-2H]-

401.148266

216.0

[M]+

380.17305142

215.8

[M]-

380.17414858

215.8

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

12-hydroxy-n-methylpseudostrychnine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe