CID 101695106

Ns00117108

Structural Information

Molecular Formula
C40H44N4O17
SMILES
C1C2=C(C(=C(N2)CC3=C(C(=C(N3)C(C4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
InChI
InChI=1S/C40H44N4O17/c45-30(46)5-1-16-21(10-35(55)56)28-15-26-18(3-7-32(49)50)23(12-37(59)60)39(43-26)40(61)38-19(4-8-33(51)52)22(11-36(57)58)29(44-38)14-25-17(2-6-31(47)48)20(9-34(53)54)27(42-25)13-24(16)41-28/h40-44,61H,1-15H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKey
MHLUUZPKDGLLIA-UHFFFAOYSA-N
Compound name
3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-10-hydroxy-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

852.27014 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.277416 273.3
[M+Na]+ 875.259358 276.7
[M-H]- 851.262864 272.3
[M+NH4]+ 870.303963 274.1
[M+K]+ 891.233298 273.4
[M+H-H2O]+ 835.267400 250.4
[M+HCOO]- 897.268341 274.6
[M+CH3COO]- 911.283991 277.3
[M+Na-2H]- 873.244806 267.2
[M]+ 852.26959142 288.5
[M]- 852.27068858 288.5
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.