PubChemLite - Mesoporphyrin ix dimethyl ester (C36H42N4O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)OC)CCC(=O)OC)C)C)CC)C

InChI

InChI=1S/C36H42N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18,37-38H,9-14H2,1-8H3

InChIKey

CQKDGYMHYLBWTQ-UHFFFAOYSA-N

Compound name

methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

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]+	595.32788	251.1
[M+Na]+	617.30982	262.6
[M+NH4]+	612.35442	254.3
[M+K]+	633.28376	262.7
[M-H]-	593.31332	249.5
[M+Na-2H]-	615.29527	245.9
[M]+	594.32005	252.0
[M]-	594.32115	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.32788

251.1

[M+Na]+

617.30982

262.6

[M+NH4]+

612.35442

254.3

[M+K]+

633.28376

262.7

[M-H]-

593.31332

249.5

[M+Na-2H]-

615.29527

245.9

[M]+

594.32005

252.0

[M]-

594.32115

252.0

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

Mesoporphyrin ix dimethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe