CID 135446084

95051-10-8

Structural Information

Molecular Formula
C45H30N4O2
SMILES
C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=CC=C9)N3
InChI
InChI=1S/C45H30N4O2/c50-45(51)32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,(H,50,51)
InChIKey
GZTMFXHPFNRUNU-UHFFFAOYSA-N
Compound name
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

102
Patents

658.2369 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.24418 219.3
[M+Na]+ 681.22612 225.6
[M-H]- 657.22962 229.5
[M+NH4]+ 676.27072 221.7
[M+K]+ 697.20006 219.2
[M+H-H2O]+ 641.23416 214.3
[M+HCOO]- 703.23510 230.7
[M+CH3COO]- 717.25075 224.3
[M+Na-2H]- 679.21157 215.9
[M]+ 658.23635 222.7
[M]- 658.23745 222.7
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.