CID 16131271

75578-75-5

Structural Information

Molecular Formula
C66H54N11
SMILES
C1C2C(=CC=C1NC3=CC4=C(C=C3)N=C5C=CC(=CC5=[N+]4C6=CC=CC=C6)NC7=CC=C8C(C7)N(C9C=C(C=CC9=N8)NC1=CC=C(C=C1)N)C1=CC=CC=C1)N=C1C=CC(=CC1N2C1=CC=CC=C1)NC1=CC=CC=C1
InChI
InChI=1S/C66H53N11/c67-43-21-23-45(24-22-43)69-47-26-32-56-62(38-47)76(53-17-9-3-10-18-53)64-40-49(28-34-58(64)73-56)71-51-30-36-60-66(42-51)77(54-19-11-4-12-20-54)65-41-50(29-35-59(65)74-60)70-48-27-33-57-63(39-48)75(52-15-7-2-8-16-52)61-37-46(25-31-55(61)72-57)68-44-13-5-1-6-14-44/h1-38,41-42,61-64,68H,39-40H2,(H4,67,69,70,71,74)/p+1
InChIKey
ZMILGFJFEHTAKU-UHFFFAOYSA-O
Compound name
2-N-[8-(4-aminoanilino)-10-phenyl-9a,10a-dihydro-1H-phenazin-2-yl]-8-N-(8-anilino-10-phenyl-9a,10a-dihydro-1H-phenazin-2-yl)-10-phenylphenazin-10-ium-2,8-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1000.45636 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.4636 224.4
[M+Na]+ 1023.4456 238.9
[M-H]- 999.44908 221.6
[M+NH4]+ 1018.4902 230.8
[M+K]+ 1039.4195 227.2
[M+H-H2O]+ 983.45362 209.0
[M+HCOO]- 1045.4546 232.6
[M+CH3COO]- 1059.4702 235.8
[M+Na-2H]- 1021.4310 246.4
[M]+ 1000.4558 278.2
[M]- 1000.4569 278.2
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.