PubChemLite - In-protoporphyrin ix (C34H32InN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC1=CC3=C(C(=C4N3[In]N5C(=CC6=NC(=C4)C(=C6C=C)C)C(=C(C5=C2)CCC(=O)O)C)C=C)C)CCC(=O)O

InChI

InChI=1S/C34H34N4O4.In/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2

InChIKey

LCPSIJJDZWNVRJ-UHFFFAOYSA-L

Compound name

None

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]+	676.15352	250.9
[M+Na]+	698.13546	258.6
[M-H]-	674.13896	246.9
[M+NH4]+	693.18006	257.1
[M+K]+	714.10940	254.5
[M+H-H2O]+	658.14350	251.9
[M+HCOO]-	720.14444	258.8
[M+CH3COO]-	734.16009	254.1
[M+Na-2H]-	696.12091	240.0
[M]+	675.14569	262.2
[M]-	675.14679	262.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.15352

250.9

[M+Na]+

698.13546

258.6

[M-H]-

674.13896

246.9

[M+NH4]+

693.18006

257.1

[M+K]+

714.10940

254.5

[M+H-H2O]+

658.14350

251.9

[M+HCOO]-

720.14444

258.8

[M+CH3COO]-

734.16009

254.1

[M+Na-2H]-

696.12091

240.0

[M]+

675.14569

262.2

[M]-

675.14679

262.2

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

In-protoporphyrin ix

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe