PubChemLite - Teglarinad (C30H43ClN5O8)

Structural Information

Molecular Formula

SMILES

COCCOCCOCCOCCOC(=O)OC[N+]1=CC=C(C=C1)NC(=NCCCCCCOC2=CC=C(C=C2)Cl)NC#N

InChI

InChI=1S/C30H42ClN5O8/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34)/p+1

InChIKey

RXXJCNMVVRGOJB-UHFFFAOYSA-O

Compound name

[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate

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]+	637.28728	242.2
[M+Na]+	659.26922	242.2
[M-H]-	635.27272	244.2
[M+NH4]+	654.31382	241.0
[M+K]+	675.24316	234.4
[M+H-H2O]+	619.27726	225.6
[M+HCOO]-	681.27820	255.7
[M+CH3COO]-	695.29385	265.0
[M+Na-2H]-	657.25467	243.6
[M]+	636.27945	249.0
[M]-	636.28055	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.28728

242.2

[M+Na]+

659.26922

242.2

[M-H]-

635.27272

244.2

[M+NH4]+

654.31382

241.0

[M+K]+

675.24316

234.4

[M+H-H2O]+

619.27726

225.6

[M+HCOO]-

681.27820

255.7

[M+CH3COO]-

695.29385

265.0

[M+Na-2H]-

657.25467

243.6

[M]+

636.27945

249.0

[M]-

636.28055

249.0

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

Teglarinad

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe