Conopharyngine (C23H30N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30N2O4/c1-5-14-8-13-11-23(22(26)29-4)20-15(6-7-25(12-13)21(14)23)16-9-18(27-2)19(28-3)10-17(16)24-20/h9-10,13-14,21,24H,5-8,11-12H2,1-4H3/t13?,14-,21-,23+/m0/s1

InChIKey

DUFLXLVGASPEMV-COUHDALUSA-N

Compound name

methyl (1S,17S,18S)-17-ethyl-6,7-dimethoxy-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]+	399.227826	195.9
[M+Na]+	421.209768	202.0
[M-H]-	397.213274	195.4
[M+NH4]+	416.254373	213.6
[M+K]+	437.183708	198.0
[M+H-H2O]+	381.217810	189.0
[M+HCOO]-	443.218751	200.5
[M+CH3COO]-	457.234401	202.6
[M+Na-2H]-	419.195216	200.0
[M]+	398.22000142	199.4
[M]-	398.22109858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.227826

195.9

[M+Na]+

421.209768

202.0

[M-H]-

397.213274

195.4

[M+NH4]+

416.254373

213.6

[M+K]+

437.183708

198.0

[M+H-H2O]+

381.217810

189.0

[M+HCOO]-

443.218751

200.5

[M+CH3COO]-

457.234401

202.6

[M+Na-2H]-

419.195216

200.0

[M]+

398.22000142

199.4

[M]-

398.22109858

199.4

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

Conopharyngine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe