CID 156907982

Hexacarboxyporphyrin i

Structural Information

Molecular Formula
C38H38N4O12
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-13-25-18(2)20(4-8-34(45)46)28(40-25)15-31-24(12-38(53)54)22(6-10-36(49)50)30(42-31)16-32-23(11-37(51)52)21(5-9-35(47)48)29(41-32)14-26(17)39-27/h13-16,39,42H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKey
RYOITVMRUNNFPW-UHFFFAOYSA-N
Compound name
3-[7,12,17-tris(2-carboxyethyl)-8,13-bis(carboxymethyl)-3,18-dimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

742.2486 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.25588 261.7
[M+Na]+ 765.23782 269.8
[M-H]- 741.24132 261.5
[M+NH4]+ 760.28242 264.2
[M+K]+ 781.21176 262.5
[M+H-H2O]+ 725.24586 239.3
[M+HCOO]- 787.24680 265.1
[M+CH3COO]- 801.26245 268.1
[M+Na-2H]- 763.22327 253.8
[M]+ 742.24805 283.4
[M]- 742.24915 283.4
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.