CID 170840020

Dtxsid701375340

Structural Information

Molecular Formula
C60H70N6
SMILES
CCN(CC1=CC=C(C=C1)CN(CC)C2=CC(=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(C)C)C)C5=CC(=C(C=C5)C(=C6C=CC(=[N+](C)C)C=C6)C7=CC=C(C=C7)N(C)C)C
InChI
InChI=1S/C60H70N6/c1-13-65(55-35-37-57(43(3)39-55)59(47-19-27-51(28-20-47)61(5)6)48-21-29-52(30-22-48)62(7)8)41-45-15-17-46(18-16-45)42-66(14-2)56-36-38-58(44(4)40-56)60(49-23-31-53(32-24-49)63(9)10)50-25-33-54(34-26-50)64(11)12/h15-40H,13-14,41-42H2,1-12H3/q+2
InChIKey
BBDPHSXTIZLEPP-UHFFFAOYSA-N
Compound name
[4-[[4-(dimethylamino)phenyl]-[4-[[4-[[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N-ethyl-3-methylanilino]methyl]phenyl]methyl-ethylamino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.5662 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.57348 325.7
[M+Na]+ 897.55542 316.2
[M-H]- 873.55892 345.3
[M+NH4]+ 892.60002 314.5
[M+K]+ 913.52936 302.8
[M+H-H2O]+ 857.56346 309.3
[M+HCOO]- 919.56440 339.4
[M+CH3COO]- 933.58005 324.0
[M+Na-2H]- 895.54087 315.8
[M]+ 874.56565 321.8
[M]- 874.56675 321.8
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.