CID 135508921

Manganous (1z,4z,9z,15z)-2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

Structural Information

Molecular Formula
C56H46Br8N4
SMILES
CC1=CC(=C(C(=C1)C)C2=C3C(=C(C(=C(C4=NC(=C(C5=C(C(=C(N5)C(=C6C(=C(C2=N6)Br)Br)C7=C(C=C(C=C7C)C)C)Br)Br)C8=C(C=C(C=C8C)C)C)C(=C4Br)Br)C9=C(C=C(C=C9C)C)C)N3)Br)Br)C
InChI
InChI=1S/C56H46Br8N4/c1-21-13-25(5)33(26(6)14-21)37-49-41(57)43(59)51(65-49)38(34-27(7)15-22(2)16-28(34)8)53-45(61)47(63)55(67-53)40(36-31(11)19-24(4)20-32(36)12)56-48(64)46(62)54(68-56)39(52-44(60)42(58)50(37)66-52)35-29(9)17-23(3)18-30(35)10/h13-20,65,68H,1-12H3
InChIKey
VXOORISAPGVHKB-UHFFFAOYSA-N
Compound name
2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1405.719 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1406.7263 162.0
[M+Na]+ 1428.7082 169.2
[M-H]- 1404.7117 164.7
[M+NH4]+ 1423.7528 164.7
[M+K]+ 1444.6822 163.7
[M+H-H2O]+ 1388.7163 166.8
[M+HCOO]- 1450.7172 163.4
[M+CH3COO]- 1464.7329 162.5
[M+Na-2H]- 1426.6937 159.8
[M]+ 1405.7185 167.8
[M]- 1405.7195 167.8
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.