PubChemLite - 95051-10-8 (C45H30N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H30N4O2/c50-45(51)32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,(H,50,51)

InChIKey

GZTMFXHPFNRUNU-UHFFFAOYSA-N

Compound name

4-(10,15,20-triphenyl-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]+	659.24418	219.3
[M+Na]+	681.22612	225.6
[M-H]-	657.22962	229.5
[M+NH4]+	676.27072	221.7
[M+K]+	697.20006	219.2
[M+H-H2O]+	641.23416	214.3
[M+HCOO]-	703.23510	230.7
[M+CH3COO]-	717.25075	224.3
[M+Na-2H]-	679.21157	215.9
[M]+	658.23635	222.7
[M]-	658.23745	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.24418

219.3

[M+Na]+

681.22612

225.6

[M-H]-

657.22962

229.5

[M+NH4]+

676.27072

221.7

[M+K]+

697.20006

219.2

[M+H-H2O]+

641.23416

214.3

[M+HCOO]-

703.23510

230.7

[M+CH3COO]-

717.25075

224.3

[M+Na-2H]-

679.21157

215.9

[M]+

658.23635

222.7

[M]-

658.23745

222.7

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

95051-10-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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