CID 4232

Mntbap

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

248
References

537
Patents

790.20636 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.21364 254.1
[M+Na]+ 813.19558 268.1
[M-H]- 789.19908 257.1
[M+NH4]+ 808.24018 259.7
[M+K]+ 829.16952 258.9
[M+H-H2O]+ 773.20362 229.6
[M+HCOO]- 835.20456 260.7
[M+CH3COO]- 849.22021 263.6
[M+Na-2H]- 811.18103 249.6
[M]+ 790.20581 289.1
[M]- 790.20691 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.