CID 99650078

13007-86-8

Structural Information

Molecular Formula
C66H48N11
SMILES
C1=CC=C(C=C1)NC2=CC3=C(C=C2)N=C4C=CC(=CC4=[N+]3C5=CC=CC=C5)NC6=CC7=C(C=C6)N=C8C=CC(=CC8=[N+]7C9=CC=CC=C9)NC1=CC2=[N+](C3=C(C=CC(=C3)NC3=CC=C(C=C3)N)N=C2C=C1)C1=CC=CC=C1
InChI
InChI=1S/C66H45N11/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/h1-42H,(H3,67,68,69,70,71,72,73,74)/p+3
InChIKey
WRUWRHOOOIEMAD-UHFFFAOYSA-Q
Compound name
2-N-[8-[[8-(4-aminoanilino)-10-phenylphenazin-10-ium-2-yl]amino]-10-phenylphenazin-10-ium-2-yl]-8-N,10-diphenylphenazin-10-ium-2,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35645
Patents

994.4094 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.41668 208.1
[M+Na]+ 1017.3986 226.6
[M-H]- 993.40212 207.4
[M+NH4]+ 1012.4432 217.5
[M+K]+ 1033.3726 213.3
[M+H-H2O]+ 977.40666 196.9
[M+HCOO]- 1039.4076 219.5
[M+CH3COO]- 1053.4233 222.9
[M+Na-2H]- 1015.3841 232.9
[M]+ 994.40885 279.7
[M]- 994.40995 279.7
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

patents stripe