PubChemLite - 18-methoxycoronaridine (C22H28N2O3)

Structural Information

Molecular Formula

SMILES

COCC[C@H]1CC2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

InChI

InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20-,22+/m0/s1

InChIKey

DTJQBBHYRQYDEG-JNBMDGLNSA-N

Compound name

methyl (1S,17R,18S)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-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]+	369.21728	186.7
[M+Na]+	391.19922	192.1
[M-H]-	367.20272	185.9
[M+NH4]+	386.24382	205.2
[M+K]+	407.17316	187.0
[M+H-H2O]+	351.20726	179.5
[M+HCOO]-	413.20820	191.8
[M+CH3COO]-	427.22385	193.6
[M+Na-2H]-	389.18467	192.3
[M]+	368.20945	187.9
[M]-	368.21055	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.21728

186.7

[M+Na]+

391.19922

192.1

[M-H]-

367.20272

185.9

[M+NH4]+

386.24382

205.2

[M+K]+

407.17316

187.0

[M+H-H2O]+

351.20726

179.5

[M+HCOO]-

413.20820

191.8

[M+CH3COO]-

427.22385

193.6

[M+Na-2H]-

389.18467

192.3

[M]+

368.20945

187.9

[M]-

368.21055

187.9

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

18-methoxycoronaridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe