PubChemLite - Chembl217693 (C62H54N4O12)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(COC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(COC(=O)C8=CC=CC=C8)OC(=O)C9=CC=CC=C9

InChI

InChI=1S/C62H54N4O12/c1-35-43(25-27-55(67)68)49-32-50-44(26-28-56(69)70)36(2)46(64-50)30-51-58(54(78-62(74)42-23-15-8-16-24-42)34-76-60(72)40-19-11-6-12-20-40)38(4)48(66-51)31-52-57(37(3)47(65-52)29-45(35)63-49)53(77-61(73)41-21-13-7-14-22-41)33-75-59(71)39-17-9-5-10-18-39/h5-24,29-32,53-54,65-66H,25-28,33-34H2,1-4H3,(H,67,68)(H,69,70)

InChIKey

HKGVIJBMCWGFPB-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic 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]+	1047.3811	279.6
[M+Na]+	1069.3630	293.6
[M-H]-	1045.3665	286.4
[M+NH4]+	1064.4076	286.2
[M+K]+	1085.3370	280.2
[M+H-H2O]+	1029.3711	254.7
[M+HCOO]-	1091.3720	286.6
[M+CH3COO]-	1105.3877	288.8
[M+Na-2H]-	1067.3485	280.0
[M]+	1046.3733	322.8
[M]-	1046.3743	322.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1047.3811

279.6

[M+Na]+

1069.3630

293.6

[M-H]-

1045.3665

286.4

[M+NH4]+

1064.4076

286.2

[M+K]+

1085.3370

280.2

[M+H-H2O]+

1029.3711

254.7

[M+HCOO]-

1091.3720

286.6

[M+CH3COO]-

1105.3877

288.8

[M+Na-2H]-

1067.3485

280.0

[M]+

1046.3733

322.8

[M]-

1046.3743

322.8

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

Chembl217693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe