PubChemLite - Coproporphyrinogen i (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)C)CCC(=O)O

InChI

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

InChIKey

WIUGGJKHYQIGNH-UHFFFAOYSA-N

Compound name

3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-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	260.7
[M+Na]+	683.30512	268.9
[M-H]-	659.30862	257.8
[M+NH4]+	678.34972	262.5
[M+K]+	699.27906	263.5
[M+H-H2O]+	643.31316	238.3
[M+HCOO]-	705.31410	263.4
[M+CH3COO]-	719.32975	266.5
[M+Na-2H]-	681.29057	251.7
[M]+	660.31535	276.8
[M]-	660.31645	276.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.32318

260.7

[M+Na]+

683.30512

268.9

[M-H]-

659.30862

257.8

[M+NH4]+

678.34972

262.5

[M+K]+

699.27906

263.5

[M+H-H2O]+

643.31316

238.3

[M+HCOO]-

705.31410

263.4

[M+CH3COO]-

719.32975

266.5

[M+Na-2H]-

681.29057

251.7

[M]+

660.31535

276.8

[M]-

660.31645

276.8

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

Coproporphyrinogen i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe