CID 25201571

3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)porphyrin-2-yl]propanoic acid

Structural Information

Molecular Formula
C40H36N4O16
SMILES
C1=C2C(=C(C(=N2)C=C3C(=C(C(=N3)C=C4C(=C(C(=N4)C=C5C(=C(C1=N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
InChI
InChI=1S/C40H36N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16H,1-12H2,(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
ZRUDAKXKJCGVKT-UHFFFAOYSA-N
Compound name
3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)porphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

828.21265 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.21993 266.7
[M+Na]+ 851.20187 272.3
[M-H]- 827.20537 267.3
[M+NH4]+ 846.24647 268.6
[M+K]+ 867.17581 265.2
[M+H-H2O]+ 811.20991 244.1
[M+HCOO]- 873.21085 269.4
[M+CH3COO]- 887.22650 272.2
[M+Na-2H]- 849.18732 260.4
[M]+ 828.21210 287.4
[M]- 828.21320 287.4
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.