PubChemLite - Schembl1977052 (C48H36N4O2)

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=C(C=C8)C(=O)O)C=C4)C9=CC=C(C=C9)C)N3

InChI

InChI=1S/C48H36N4O2/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)45(32-12-6-29(2)7-13-32)40-24-26-42(51-40)47(34-16-18-35(19-17-34)48(53)54)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-14-8-30(3)9-15-33/h4-27,49,52H,1-3H3,(H,53,54)

InChIKey

PUIJVDKPSPRJQX-UHFFFAOYSA-N

Compound name

4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

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]+	701.29108	238.7
[M+Na]+	723.27302	245.4
[M-H]-	699.27652	249.3
[M+NH4]+	718.31762	240.0
[M+K]+	739.24696	238.7
[M+H-H2O]+	683.28106	233.7
[M+HCOO]-	745.28200	248.7
[M+CH3COO]-	759.29765	242.8
[M+Na-2H]-	721.25847	231.4
[M]+	700.28325	243.7
[M]-	700.28435	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.29108

238.7

[M+Na]+

723.27302

245.4

[M-H]-

699.27652

249.3

[M+NH4]+

718.31762

240.0

[M+K]+

739.24696

238.7

[M+H-H2O]+

683.28106

233.7

[M+HCOO]-

745.28200

248.7

[M+CH3COO]-

759.29765

242.8

[M+Na-2H]-

721.25847

231.4

[M]+

700.28325

243.7

[M]-

700.28435

243.7

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

Schembl1977052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe