PubChemLite - 16834-13-2 (C40H26N8)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=CC=NC=C6)C7=CC=NC=C7)C8=CC=NC=C8)C=C3)C9=CC=NC=C9

InChI

InChI=1S/C40H26N8/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25/h1-24,45,48H

InChIKey

DNZSHSJERXNJGX-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrapyridin-4-yl-21,23-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]+	619.23528	201.4
[M+Na]+	641.21722	210.2
[M-H]-	617.22072	208.9
[M+NH4]+	636.26182	201.4
[M+K]+	657.19116	201.9
[M+H-H2O]+	601.22526	193.5
[M+HCOO]-	663.22620	211.6
[M+CH3COO]-	677.24185	206.6
[M+Na-2H]-	639.20267	200.8
[M]+	618.22745	204.9
[M]-	618.22855	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.23528

201.4

[M+Na]+

641.21722

210.2

[M-H]-

617.22072

208.9

[M+NH4]+

636.26182

201.4

[M+K]+

657.19116

201.9

[M+H-H2O]+

601.22526

193.5

[M+HCOO]-

663.22620

211.6

[M+CH3COO]-

677.24185

206.6

[M+Na-2H]-

639.20267

200.8

[M]+

618.22745

204.9

[M]-

618.22855

204.9

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

16834-13-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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