PubChemLite - Ga-protoporphyrin ix (C34H32GaN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC1=CC3=C(C(=C4N3[Ga]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.Ga/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

BTKUYPMJNTVOBU-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]+	630.17518	243.4
[M+Na]+	652.15712	251.6
[M-H]-	628.16062	239.7
[M+NH4]+	647.20172	250.1
[M+K]+	668.13106	247.6
[M+H-H2O]+	612.16516	244.8
[M+HCOO]-	674.16610	251.8
[M+CH3COO]-	688.18175	247.3
[M+Na-2H]-	650.14257	233.3
[M]+	629.16735	254.8
[M]-	629.16845	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.17518

243.4

[M+Na]+

652.15712

251.6

[M-H]-

628.16062

239.7

[M+NH4]+

647.20172

250.1

[M+K]+

668.13106

247.6

[M+H-H2O]+

612.16516

244.8

[M+HCOO]-

674.16610

251.8

[M+CH3COO]-

688.18175

247.3

[M+Na-2H]-

650.14257

233.3

[M]+

629.16735

254.8

[M]-

629.16845

254.8

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

Ga-protoporphyrin ix

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe