CID 16130118

5-(9-methoxy-5,11-dimethyl-6h-pyrido[4,3-b]carbazol-2-ium-2-yl)-n-[3-[4-[tris(1-methylpyridin-1-ium-4-yl)[?]yl]phenoxy]propyl]pentanamide

Structural Information

Molecular Formula
C70H66N10O3
SMILES
CC1=C2C=C[N+](=CC2=C(C3=C1NC4=C3C=C(C=C4)OC)C)CCCCC(=O)NCCCOC5=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/C70H63N10O3/c1-44-54-43-80(40-31-52(54)45(2)70-65(44)53-42-51(82-6)15-16-55(53)76-70)33-8-7-10-64(81)71-32-9-41-83-50-13-11-46(12-14-50)66-56-17-19-58(72-56)67(47-25-34-77(3)35-26-47)60-21-23-62(74-60)69(49-29-38-79(5)39-30-49)63-24-22-61(75-63)68(59-20-18-57(66)73-59)48-27-36-78(4)37-28-48/h11-31,34-40,42-43H,7-10,32-33,41H2,1-6H3,(H-,71,72,73,74,75,81)/q+1/p+3
InChIKey
QPJXVDGLIYGUNW-UHFFFAOYSA-Q
Compound name
5-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-N-[3-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1094.532 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.5393 251.2
[M+Na]+ 1117.5212 273.8
[M-H]- 1093.5247 250.4
[M+NH4]+ 1112.5658 261.1
[M+K]+ 1133.4952 260.0
[M+H-H2O]+ 1077.5293 238.7
[M+HCOO]- 1139.5302 262.0
[M+CH3COO]- 1153.5459 264.2
[M+Na-2H]- 1115.5067 252.0
[M]+ 1094.5315 323.0
[M]- 1094.5325 323.0
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.