PubChemLite - Coproporphyrinogen iii (C36H44N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C

InChI

InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

InChIKey

NIUVHXTXUXOFEB-UHFFFAOYSA-N

Compound name

3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-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]+	661.32318	259.2
[M+Na]+	683.30512	266.0
[M+NH4]+	678.34972	262.3
[M+K]+	699.27906	262.9
[M-H]-	659.30862	257.7
[M+Na-2H]-	681.29057	256.1
[M]+	660.31535	260.7
[M]-	660.31645	260.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.32318

259.2

[M+Na]+

683.30512

266.0

[M+NH4]+

678.34972

262.3

[M+K]+

699.27906

262.9

[M-H]-

659.30862

257.7

[M+Na-2H]-

681.29057

256.1

[M]+

660.31535

260.7

[M]-

660.31645

260.7

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

Coproporphyrinogen iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe