PubChemLite - Nsc670861 (C40H50Cl4N4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=N5)C(=C1N2)CCCCCCl)CCCCCCl)CCCCCCl)CCCCCCl

InChI

InChI=1S/C40H50Cl4N4/c41-25-9-1-5-13-29-33-17-19-35(45-33)30(14-6-2-10-26-42)37-21-23-39(47-37)32(16-8-4-12-28-44)40-24-22-38(48-40)31(15-7-3-11-27-43)36-20-18-34(29)46-36/h17-24,45-46H,1-16,25-28H2

InChIKey

OIRLEOFDWVTZLB-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrakis(5-chloropentyl)-21,22-dihydroporphyrin

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]+	727.28621	276.8
[M+Na]+	749.26815	283.5
[M-H]-	725.27165	269.8
[M+NH4]+	744.31275	281.2
[M+K]+	765.24209	274.0
[M+H-H2O]+	709.27619	270.0
[M+HCOO]-	771.27713	268.2
[M+CH3COO]-	785.29278	276.0
[M+Na-2H]-	747.25360	264.5
[M]+	726.27838	289.1
[M]-	726.27948	289.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.28621

276.8

[M+Na]+

749.26815

283.5

[M-H]-

725.27165

269.8

[M+NH4]+

744.31275

281.2

[M+K]+

765.24209

274.0

[M+H-H2O]+

709.27619

270.0

[M+HCOO]-

771.27713

268.2

[M+CH3COO]-

785.29278

276.0

[M+Na-2H]-

747.25360

264.5

[M]+

726.27838

289.1

[M]-

726.27948

289.1

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

Nsc670861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe