Codoxima (C20H24N2O5)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=NOCC(=O)O)CC4

InChI

InChI=1S/C20H24N2O5/c1-22-8-7-20-12-4-5-13(21-26-10-16(23)24)19(20)27-18-15(25-2)6-3-11(17(18)20)9-14(12)22/h3,6,12,14,19H,4-5,7-10H2,1-2H3,(H,23,24)/t12-,14+,19-,20-/m0/s1

InChIKey

WKJYCUVUZIIMJA-HJWMAQEXSA-N

Compound name

2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]oxyacetic acid

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]+	373.175796	183.0
[M+Na]+	395.157738	187.4
[M-H]-	371.161244	186.5
[M+NH4]+	390.202343	199.5
[M+K]+	411.131678	185.2
[M+H-H2O]+	355.165780	174.4
[M+HCOO]-	417.166721	192.6
[M+CH3COO]-	431.182371	191.4
[M+Na-2H]-	393.143186	186.2
[M]+	372.16797142	184.7
[M]-	372.16906858	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.175796

183.0

[M+Na]+

395.157738

187.4

[M-H]-

371.161244

186.5

[M+NH4]+

390.202343

199.5

[M+K]+

411.131678

185.2

[M+H-H2O]+

355.165780

174.4

[M+HCOO]-

417.166721

192.6

[M+CH3COO]-

431.182371

191.4

[M+Na-2H]-

393.143186

186.2

[M]+

372.16797142

184.7

[M]-

372.16906858

184.7

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

Codoxima

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe