CID 73720873

Dtxsid30888217

Structural Information

Molecular Formula
C60H63N12
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CNC3=CC=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)NC=CC6=[N+](C7=CC=CC=C7C6(C)C)C)NC8=CC=C(C=C8)NC=CC9=[N+](C1=CC=CC=C1C9(C)C)C)C)C
InChI
InChI=1S/C60H60N12/c1-58(2)46-16-10-13-19-49(46)70(7)52(58)34-37-61-40-22-28-43(29-23-40)64-55-67-56(65-44-30-24-41(25-31-44)62-38-35-53-59(3,4)47-17-11-14-20-50(47)71(53)8)69-57(68-55)66-45-32-26-42(27-33-45)63-39-36-54-60(5,6)48-18-12-15-21-51(48)72(54)9/h10-39H,1-9H3,(H3,64,65,66,67,68,69)/p+3
InChIKey
AKMOYJPGIWLFRA-UHFFFAOYSA-Q
Compound name
2-N,4-N,6-N-tris[4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenylamino]phenyl]-1,3,5-triazine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

951.52985 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.53713 260.2
[M+Na]+ 974.51907 280.7
[M-H]- 950.52257 258.9
[M+NH4]+ 969.56367 269.8
[M+K]+ 990.49301 268.9
[M+H-H2O]+ 934.52711 245.7
[M+HCOO]- 996.52805 270.4
[M+CH3COO]- 1010.5437 272.9
[M+Na-2H]- 972.50452 278.9
[M]+ 951.52930 333.3
[M]- 951.53040 333.3
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.