PubChemLite - Magnesium protoporphyrin monomethyl ester (C35H36N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)OC)C=C

InChI

InChI=1S/C35H36N4O4/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26/h8-9,14-17,36-37H,1-2,10-13H2,3-7H3,(H,40,41)

InChIKey

QFOYLAGRMXUVSR-UHFFFAOYSA-N

Compound name

3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-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]+	577.28098	245.8
[M+Na]+	599.26292	255.2
[M-H]-	575.26642	244.5
[M+NH4]+	594.30752	254.1
[M+K]+	615.23686	249.4
[M+H-H2O]+	559.27096	245.8
[M+HCOO]-	621.27190	255.6
[M+CH3COO]-	635.28755	250.6
[M+Na-2H]-	597.24837	236.5
[M]+	576.27315	257.3
[M]-	576.27425	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.28098

245.8

[M+Na]+

599.26292

255.2

[M-H]-

575.26642

244.5

[M+NH4]+

594.30752

254.1

[M+K]+

615.23686

249.4

[M+H-H2O]+

559.27096

245.8

[M+HCOO]-

621.27190

255.6

[M+CH3COO]-

635.28755

250.6

[M+Na-2H]-

597.24837

236.5

[M]+

576.27315

257.3

[M]-

576.27425

257.3

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

Magnesium protoporphyrin monomethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe