CID 16130116

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

Structural Information

Molecular Formula
C71H67N11O3
SMILES
CC1=C2C=C[N+](=CC2=C(C3=C1NC4=C3C=C(C=C4)OC)C)CCCCC(=O)NCCCC(=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/C71H63N11O3/c1-44-54-43-82(41-32-52(54)45(2)71-66(44)53-42-51(85-6)16-17-55(53)78-71)34-8-7-10-64(83)72-33-9-11-65(84)73-50-14-12-46(13-15-50)67-56-18-20-58(74-56)68(47-26-35-79(3)36-27-47)60-22-24-62(76-60)70(49-30-39-81(5)40-31-49)63-25-23-61(77-63)69(59-21-19-57(67)75-59)48-28-37-80(4)38-29-48/h12-32,35-43H,7-11,33-34H2,1-6H3,(H-2,72,73,74,75,76,77,83,84)/p+4
InChIKey
CPFOUFNLMYAEGY-UHFFFAOYSA-R
Compound name
5-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-N-[4-oxo-4-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]anilino]butyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1121.5428 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1122.5501 252.3
[M+Na]+ 1144.5320 274.6
[M-H]- 1120.5355 251.7
[M+NH4]+ 1139.5766 262.3
[M+K]+ 1160.5060 261.4
[M+H-H2O]+ 1104.5401 239.5
[M+HCOO]- 1166.5410 263.1
[M+CH3COO]- 1180.5567 265.3
[M+Na-2H]- 1142.5175 255.5
[M]+ 1121.5423 326.7
[M]- 1121.5433 326.7
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.