PubChemLite - Cathenamine (C21H22N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45

InChI

InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1

InChIKey

BXTHVTLKWJZGAA-ODYMNIRHSA-N

Compound name

methyl (1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,14,18-hexaene-19-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]+	351.17034	182.1
[M+Na]+	373.15228	190.0
[M-H]-	349.15578	185.5
[M+NH4]+	368.19688	196.2
[M+K]+	389.12622	184.7
[M+H-H2O]+	333.16032	173.1
[M+HCOO]-	395.16126	192.2
[M+CH3COO]-	409.17691	191.1
[M+Na-2H]-	371.13773	184.8
[M]+	350.16251	181.8
[M]-	350.16361	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.17034

182.1

[M+Na]+

373.15228

190.0

[M-H]-

349.15578

185.5

[M+NH4]+

368.19688

196.2

[M+K]+

389.12622

184.7

[M+H-H2O]+

333.16032

173.1

[M+HCOO]-

395.16126

192.2

[M+CH3COO]-

409.17691

191.1

[M+Na-2H]-

371.13773

184.8

[M]+

350.16251

181.8

[M]-

350.16361

181.8

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

Cathenamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe