PubChemLite - Nsc682370 (C46H35N5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=NC=C8)C=C4)C9=CC=C(C=C9)C)N3

InChI

InChI=1S/C46H35N5/c1-28-4-10-31(11-5-28)43-35-16-18-37(48-35)44(32-12-6-29(2)7-13-32)39-20-22-41(50-39)46(34-24-26-47-27-25-34)42-23-21-40(51-42)45(38-19-17-36(43)49-38)33-14-8-30(3)9-15-33/h4-27,48,51H,1-3H3

InChIKey

BEQUARZZRVYDLG-UHFFFAOYSA-N

Compound name

5,10,15-tris(4-methylphenyl)-20-pyridin-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]+	658.29653	229.7
[M+Na]+	680.27847	238.3
[M-H]-	656.28197	240.0
[M+NH4]+	675.32307	232.3
[M+K]+	696.25241	229.7
[M+H-H2O]+	640.28651	223.0
[M+HCOO]-	702.28745	241.2
[M+CH3COO]-	716.30310	234.7
[M+Na-2H]-	678.26392	223.8
[M]+	657.28870	234.3
[M]-	657.28980	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.29653

229.7

[M+Na]+

680.27847

238.3

[M-H]-

656.28197

240.0

[M+NH4]+

675.32307

232.3

[M+K]+

696.25241

229.7

[M+H-H2O]+

640.28651

223.0

[M+HCOO]-

702.28745

241.2

[M+CH3COO]-

716.30310

234.7

[M+Na-2H]-

678.26392

223.8

[M]+

657.28870

234.3

[M]-

657.28980

234.3

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

Nsc682370

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe