CID 4232

Chebi:233143

Structural Information

Molecular Formula
C48H30N4O8
SMILES
C1=CC(=C(O)O)C=CC1=C2C3=NC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=C(C=C9)C(=O)O)C=C3
InChI
InChI=1S/C48H30N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24,49,57-58H,(H,53,54)(H,55,56)(H,59,60)
InChIKey
IOOPAHPFWMGWNE-UHFFFAOYSA-N
Compound name
4-[10,15-bis(4-carboxyphenyl)-20-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

203
References

380
Patents

790.20636 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.213636 254.1
[M+Na]+ 813.195578 268.1
[M-H]- 789.199084 257.1
[M+NH4]+ 808.240183 259.7
[M+K]+ 829.169518 258.9
[M+H-H2O]+ 773.203620 229.6
[M+HCOO]- 835.204561 260.7
[M+CH3COO]- 849.220211 263.6
[M+Na-2H]- 811.181026 249.6
[M]+ 790.20581142 289.1
[M]- 790.20690858 289.1
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.