CID 156907986

Heptacarboxyporphyrin iii

Structural Information

Molecular Formula
C40H40N4O14
SMILES
CC1=C(C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=C2)N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CCC(=O)O)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C40H40N4O14/c1-18-19(2-7-34(45)46)27-15-32-24(12-39(55)56)23(6-11-38(53)54)31(44-32)17-33-25(13-40(57)58)22(5-10-37(51)52)30(43-33)16-29-21(4-9-36(49)50)20(3-8-35(47)48)28(42-29)14-26(18)41-27/h14-17,43-44H,2-13H2,1H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChIKey
QFACPHUVPKHWMI-UHFFFAOYSA-N
Compound name
3-[7,8,12,17-tetrakis(2-carboxyethyl)-13,18-bis(carboxymethyl)-3-methyl-23,24-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

800.2541 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.26138 267.0
[M+Na]+ 823.24332 274.0
[M-H]- 799.24682 267.2
[M+NH4]+ 818.28792 269.3
[M+K]+ 839.21726 267.0
[M+H-H2O]+ 783.25136 244.3
[M+HCOO]- 845.25230 270.0
[M+CH3COO]- 859.26795 272.8
[M+Na-2H]- 821.22877 259.9
[M]+ 800.25355 288.7
[M]- 800.25465 288.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.