PubChemLite - Harderoheme iii (C35H36N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1N2)CCC(=O)O)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O

InChI

InChI=1S/C35H36N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,13-16,36,39H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)

InChIKey

KECOXFKVIHSIBO-UHFFFAOYSA-N

Compound name

3-[7,18-bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-21,23-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]+	609.27078	249.6
[M+Na]+	631.25272	258.5
[M+NH4]+	626.29732	250.3
[M+K]+	647.22666	261.4
[M-H]-	607.25622	245.5
[M+Na-2H]-	629.23817	242.3
[M]+	608.26295	249.1
[M]-	608.26405	249.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.27078

249.6

[M+Na]+

631.25272

258.5

[M+NH4]+

626.29732

250.3

[M+K]+

647.22666

261.4

[M-H]-

607.25622

245.5

[M+Na-2H]-

629.23817

242.3

[M]+

608.26295

249.1

[M]-

608.26405

249.1

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

Harderoheme iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe