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
1
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]+ 853.27742 273.3
[M+Na]+ 875.25936 276.7
[M-H]- 851.26286 272.3
[M+NH4]+ 870.30396 274.1
[M+K]+ 891.23330 273.4
[M+H-H2O]+ 835.26740 250.4
[M+HCOO]- 897.26834 274.6
[M+CH3COO]- 911.28399 277.3
[M+Na-2H]- 873.24481 267.2
[M]+ 852.26959 288.5
[M]- 852.27069 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.