PubChemLite - Pentacarboxylporphyrin i (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)C)CCC(=O)O)C)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C37H38N4O10/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/h13-16,39,41H,4-12H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)

InChIKey

YDYIPLSPVWGSRD-UHFFFAOYSA-N

Compound name

3-[8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-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	264.0
[M+Na]+	721.24802	271.7
[M+NH4]+	716.29262	267.9
[M+K]+	737.22196	268.3
[M-H]-	697.25152	263.8
[M+Na-2H]-	719.23347	262.9
[M]+	698.25825	266.5
[M]-	698.25935	266.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.26608

264.0

[M+Na]+

721.24802

271.7

[M+NH4]+

716.29262

267.9

[M+K]+

737.22196

268.3

[M-H]-

697.25152

263.8

[M+Na-2H]-

719.23347

262.9

[M]+

698.25825

266.5

[M]-

698.25935

266.5

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

Pentacarboxylporphyrin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe