PubChemLite - Meso-tetra(3-methylphenyl) porphine (C48H38N4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H38N4/c1-29-9-5-13-33(25-29)45-37-17-19-39(49-37)46(34-14-6-10-30(2)26-34)41-21-23-43(51-41)48(36-16-8-12-32(4)28-36)44-24-22-42(52-44)47(40-20-18-38(45)50-40)35-15-7-11-31(3)27-35/h5-28,49,52H,1-4H3

InChIKey

VTJYAROBIDZWEY-UHFFFAOYSA-N

Compound name

5,10,15,20-tetrakis(3-methylphenyl)-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]+	671.31691	238.8
[M+Na]+	693.29885	247.3
[M-H]-	669.30235	250.0
[M+NH4]+	688.34345	242.2
[M+K]+	709.27279	238.5
[M+H-H2O]+	653.30689	232.5
[M+HCOO]-	715.30783	250.6
[M+CH3COO]-	729.32348	243.6
[M+Na-2H]-	691.28430	231.1
[M]+	670.30908	243.7
[M]-	670.31018	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.31691

238.8

[M+Na]+

693.29885

247.3

[M-H]-

669.30235

250.0

[M+NH4]+

688.34345

242.2

[M+K]+

709.27279

238.5

[M+H-H2O]+

653.30689

232.5

[M+HCOO]-

715.30783

250.6

[M+CH3COO]-

729.32348

243.6

[M+Na-2H]-

691.28430

231.1

[M]+

670.30908

243.7

[M]-

670.31018

243.7

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

Meso-tetra(3-methylphenyl) porphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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