PubChemLite - Uroporphyrin iii (C40H38N4O16)

Structural Information

Molecular Formula

SMILES

C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)C(=C4CCC(=O)O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)O)N2)CC(=O)O)CCC(=O)O

InChI

InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41-42H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)

InChIKey

PMCXJBQHQIFCOG-UHFFFAOYSA-N

Compound name

3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-21,24-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]+	831.23558	267.2
[M+Na]+	853.21752	273.0
[M-H]-	829.22102	267.9
[M+NH4]+	848.26212	269.3
[M+K]+	869.19146	266.7
[M+H-H2O]+	813.22556	244.4
[M+HCOO]-	875.22650	269.9
[M+CH3COO]-	889.24215	272.7
[M+Na-2H]-	851.20297	260.7
[M]+	830.22775	288.6
[M]-	830.22885	288.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

831.23558

267.2

[M+Na]+

853.21752

273.0

[M-H]-

829.22102

267.9

[M+NH4]+

848.26212

269.3

[M+K]+

869.19146

266.7

[M+H-H2O]+

813.22556

244.4

[M+HCOO]-

875.22650

269.9

[M+CH3COO]-

889.24215

272.7

[M+Na-2H]-

851.20297

260.7

[M]+

830.22775

288.6

[M]-

830.22885

288.6

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

Uroporphyrin iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe