PubChemLite - Pentacarboxyl porphyrinogen iii (C37H40N4O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C\2=NC1CC3=C(C(=C(N3)/C=C\4/C(=C(C(=N4)/C=C\5/C(=C(/C(=C2)/N5)CCC(=O)O)CC(=O)O)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O

InChI

InChI=1S/C37H40N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h14-16,26,38,41H,4-13H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b27-14-,31-15-,32-16-

InChIKey

QDDLLFZOMVJQEQ-XJTMSCLRSA-N

Compound name

3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-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]+	701.28168	260.4
[M+Na]+	723.26362	269.0
[M-H]-	699.26712	259.3
[M+NH4]+	718.30822	262.8
[M+K]+	739.23756	261.8
[M+H-H2O]+	683.27166	238.2
[M+HCOO]-	745.27260	263.8
[M+CH3COO]-	759.28825	266.8
[M+Na-2H]-	721.24907	252.0
[M]+	700.27385	280.3
[M]-	700.27495	280.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.28168

260.4

[M+Na]+

723.26362

269.0

[M-H]-

699.26712

259.3

[M+NH4]+

718.30822

262.8

[M+K]+

739.23756

261.8

[M+H-H2O]+

683.27166

238.2

[M+HCOO]-

745.27260

263.8

[M+CH3COO]-

759.28825

266.8

[M+Na-2H]-

721.24907

252.0

[M]+

700.27385

280.3

[M]-

700.27495

280.3

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

Pentacarboxyl porphyrinogen iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe