14609-54-2 (C48H30N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=C(C=C9)C(=O)O)N3)C(=O)O

InChI

InChI=1S/C48H30N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)

InChIKey

HHDUMDVQUCBCEY-UHFFFAOYSA-N

Compound name

4-[10,15,20-tris(4-carboxyphenyl)-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]+	791.213636	252.2
[M+Na]+	813.195578	267.4
[M-H]-	789.199084	256.1
[M+NH4]+	808.240183	258.5
[M+K]+	829.169518	257.3
[M+H-H2O]+	773.203620	228.2
[M+HCOO]-	835.204561	259.5
[M+CH3COO]-	849.220211	262.4
[M+Na-2H]-	811.181026	248.1
[M]+	790.20581142	289.9
[M]-	790.20690858	289.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.213636

252.2

[M+Na]+

813.195578

267.4

[M-H]-

789.199084

256.1

[M+NH4]+

808.240183

258.5

[M+K]+

829.169518

257.3

[M+H-H2O]+

773.203620

228.2

[M+HCOO]-

835.204561

259.5

[M+CH3COO]-

849.220211

262.4

[M+Na-2H]-

811.181026

248.1

[M]+

790.20581142

289.9

[M]-

790.20690858

289.9

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

14609-54-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe