PubChemLite - Octaethylporphine (C36H46N4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CC)CC)C(=C4CC)CC)C(=C3CC)CC)CC

InChI

InChI=1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37-38H,9-16H2,1-8H3

InChIKey

XFIIGRBIXXECHR-UHFFFAOYSA-N

Compound name

2,3,7,8,12,13,17,18-octaethyl-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]+	535.37953	242.4
[M+Na]+	557.36147	253.5
[M-H]-	533.36497	241.5
[M+NH4]+	552.40607	254.1
[M+K]+	573.33541	245.3
[M+H-H2O]+	517.36951	240.5
[M+HCOO]-	579.37045	254.3
[M+CH3COO]-	593.38610	248.3
[M+Na-2H]-	555.34692	233.0
[M]+	534.37170	254.3
[M]-	534.37280	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.37953

242.4

[M+Na]+

557.36147

253.5

[M-H]-

533.36497

241.5

[M+NH4]+

552.40607

254.1

[M+K]+

573.33541

245.3

[M+H-H2O]+

517.36951

240.5

[M+HCOO]-

579.37045

254.3

[M+CH3COO]-

593.38610

248.3

[M+Na-2H]-

555.34692

233.0

[M]+

534.37170

254.3

[M]-

534.37280

254.3

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

Octaethylporphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe