CID 135476644

Schembl29454950

Structural Information

Molecular Formula
C52H46N4O4
SMILES
CCOC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)OCC)C8=CC=C(C=C8)OCC)C=C4)C9=CC=C(C=C9)OCC)N3
InChI
InChI=1S/C52H46N4O4/c1-5-57-37-17-9-33(10-18-37)49-41-25-27-43(53-41)50(34-11-19-38(20-12-34)58-6-2)45-29-31-47(55-45)52(36-15-23-40(24-16-36)60-8-4)48-32-30-46(56-48)51(44-28-26-42(49)54-44)35-13-21-39(22-14-35)59-7-3/h9-32,53,56H,5-8H2,1-4H3
InChIKey
RPIIEPQBFDFIOA-UHFFFAOYSA-N
Compound name
5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

790.3519 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.35918 255.6
[M+Na]+ 813.34112 259.8
[M-H]- 789.34462 266.2
[M+NH4]+ 808.38572 253.7
[M+K]+ 829.31506 255.1
[M+H-H2O]+ 773.34916 248.9
[M+HCOO]- 835.35010 266.0
[M+CH3COO]- 849.36575 258.2
[M+Na-2H]- 811.32657 248.2
[M]+ 790.35135 265.2
[M]- 790.35245 265.2
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

patents stripe