CID 455609

Pentacarboxylporphyrin i dihydrochloride

Structural Information

Molecular Formula
C37H38N4O10
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.2588 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.