CID 16130114

5-(9-methoxy-5,11-dimethylpyridino[4,3-b]carbazol-2-yl)-n-{4-[21,22,23,24-tetraaza-7,12,17-tris(1-methyl(4-pyridyl))pentacyclo[16.2.1.1<3,6>.1<8,11>.1<13,16>]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-2-yl]phenyl}pentanamide, manganese(iii)

Structural Information

Molecular Formula
C67H60N10O2
SMILES
CC1=C2C=C[N+](=CC2=C(C3=C1NC4=C3C=C(C=C4)OC)C)CCCCC(=O)NC5=CC=C(C=C5)C6=C7C=CC(=C(C8=NC(=C(C9=CC=C(N9)C(=C1C=CC6=N1)C1=CC=[N+](C=C1)C)C1=CC=[N+](C=C1)C)C=C8)C1=CC=[N+](C=C1)C)N7
InChI
InChI=1S/C67H57N10O2/c1-41-51-40-77(38-30-49(51)42(2)67-62(41)50-39-48(79-6)14-15-52(50)73-67)31-8-7-9-61(78)68-47-12-10-43(11-13-47)63-53-16-18-55(69-53)64(44-24-32-74(3)33-25-44)57-20-22-59(71-57)66(46-28-36-76(5)37-29-46)60-23-21-58(72-60)65(56-19-17-54(63)70-56)45-26-34-75(4)35-27-45/h10-30,32-40H,7-9,31H2,1-6H3,(H-,68,69,70,71,72,78)/q+1/p+3
InChIKey
GHWWCRKHDJXCMJ-UHFFFAOYSA-Q
Compound name
5-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-N-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1036.4901 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.4974 246.5
[M+Na]+ 1059.4793 269.2
[M-H]- 1035.4828 245.9
[M+NH4]+ 1054.5239 256.5
[M+K]+ 1075.4533 255.6
[M+H-H2O]+ 1019.4874 234.1
[M+HCOO]- 1081.4883 257.5
[M+CH3COO]- 1095.5040 259.8
[M+Na-2H]- 1057.4648 247.1
[M]+ 1036.4896 318.5
[M]- 1036.4906 318.5
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.