Pyronaridine (C29H32ClN5O2)

Structural Information

Molecular Formula

SMILES

COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NC4=CC(=C(C(=C4)CN5CCCC5)O)CN6CCCC6

InChI

InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)

InChIKey

DJUFPMUQJKWIJB-UHFFFAOYSA-N

Compound name

4-[(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol

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]+	518.231676	224.6
[M+Na]+	540.213618	231.0
[M-H]-	516.217124	232.5
[M+NH4]+	535.258223	230.1
[M+K]+	556.187558	221.8
[M+H-H2O]+	500.221660	211.5
[M+HCOO]-	562.222601	232.5
[M+CH3COO]-	576.238251	230.1
[M+Na-2H]-	538.199066	220.5
[M]+	517.22385142	225.6
[M]-	517.22494858	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.231676

224.6

[M+Na]+

540.213618

231.0

[M-H]-

516.217124

232.5

[M+NH4]+

535.258223

230.1

[M+K]+

556.187558

221.8

[M+H-H2O]+

500.221660

211.5

[M+HCOO]-

562.222601

232.5

[M+CH3COO]-

576.238251

230.1

[M+Na-2H]-

538.199066

220.5

[M]+

517.22385142

225.6

[M]-

517.22494858

225.6

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

Pyronaridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe