PubChemLite - Uroporphyrinogen i (C40H44N4O16)

Structural Information

Molecular Formula

SMILES

C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O

InChI

InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(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

QTTNOSKSLATGQB-UHFFFAOYSA-N

Compound name

3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-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]+	837.28248	270.4
[M+Na]+	859.26442	274.1
[M-H]-	835.26792	269.4
[M+NH4]+	854.30902	271.3
[M+K]+	875.23836	270.5
[M+H-H2O]+	819.27246	247.1
[M+HCOO]-	881.27340	271.9
[M+CH3COO]-	895.28905	274.6
[M+Na-2H]-	857.24987	264.0
[M]+	836.27465	286.7
[M]-	836.27575	286.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

837.28248

270.4

[M+Na]+

859.26442

274.1

[M-H]-

835.26792

269.4

[M+NH4]+

854.30902

271.3

[M+K]+

875.23836

270.5

[M+H-H2O]+

819.27246

247.1

[M+HCOO]-

881.27340

271.9

[M+CH3COO]-

895.28905

274.6

[M+Na-2H]-

857.24987

264.0

[M]+

836.27465

286.7

[M]-

836.27575

286.7

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

Uroporphyrinogen i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe