CID 16130121

6-(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]hexanamide

Structural Information

Molecular Formula
C71H68N10O3
SMILES
CC1=C2C=C[N+](=CC2=C(C3=C1NC4=C3C=C(C=C4)OC)C)CCCCCC(=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/C71H65N10O3/c1-45-55-44-81(41-32-53(55)46(2)71-66(45)54-43-52(83-6)16-17-56(54)77-71)34-9-7-8-11-65(82)72-33-10-42-84-51-14-12-47(13-15-51)67-57-18-20-59(73-57)68(48-26-35-78(3)36-27-48)61-22-24-63(75-61)70(50-30-39-80(5)40-31-50)64-25-23-62(76-64)69(60-21-19-58(67)74-60)49-28-37-79(4)38-29-49/h12-32,35-41,43-44H,7-11,33-34,42H2,1-6H3,(H-,72,73,74,75,76,82)/q+1/p+3
InChIKey
RYHIQKPLXWYISV-UHFFFAOYSA-Q
Compound name
6-(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]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1108.5476 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1109.5549 252.6
[M+Na]+ 1131.5368 275.3
[M-H]- 1107.5403 251.9
[M+NH4]+ 1126.5814 262.5
[M+K]+ 1147.5108 261.4
[M+H-H2O]+ 1091.5449 240.2
[M+HCOO]- 1153.5458 263.4
[M+CH3COO]- 1167.5615 265.6
[M+Na-2H]- 1129.5223 253.6
[M]+ 1108.5471 324.4
[M]- 1108.5481 324.4
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.