PubChemLite - Pentacarboxylporphyrin i dihydrochloride (C37H38N4O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CC(=O)O)CCC(=O)O

InChI

InChI=1S/C37H38N4O10/c1-17-20(4-8-33(42)43)28-14-26-19(3)22(6-10-35(46)47)30(40-26)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-27-18(2)21(5-9-34(44)45)29(39-27)13-25(17)38-28/h13-16,40-41H,4-12H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)

InChIKey

TYGCXSQVCOXZEU-UHFFFAOYSA-N

Compound name

3-[7,12,17-tris(2-carboxyethyl)-18-(carboxymethyl)-3,8,13-trimethyl-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]+	699.26608	259.4
[M+Na]+	721.24802	268.5
[M-H]-	697.25152	258.7
[M+NH4]+	716.29262	262.1
[M+K]+	737.22196	260.8
[M+H-H2O]+	681.25606	237.2
[M+HCOO]-	743.25700	263.0
[M+CH3COO]-	757.27265	266.1
[M+Na-2H]-	719.23347	250.9
[M]+	698.25825	280.7
[M]-	698.25935	280.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.26608

259.4

[M+Na]+

721.24802

268.5

[M-H]-

697.25152

258.7

[M+NH4]+

716.29262

262.1

[M+K]+

737.22196

260.8

[M+H-H2O]+

681.25606

237.2

[M+HCOO]-

743.25700

263.0

[M+CH3COO]-

757.27265

266.1

[M+Na-2H]-

719.23347

250.9

[M]+

698.25825

280.7

[M]-

698.25935

280.7

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

Pentacarboxylporphyrin i dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe