CID 73720873

Dtxsid30888217

Structural Information

Molecular Formula
C60H63N12
SMILES
CC1(C2=CC=CC=C2N(C1=CC=[NH+]C3=CC=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)[NH+]=CC=C6C(C7=CC=CC=C7N6C)(C)C)NC8=CC=C(C=C8)[NH+]=CC=C9C(C1=CC=CC=C1N9C)(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
[4-[[4,6-bis[4-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneazaniumyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

951.52985 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.53713 271.9
[M+Na]+ 974.51907 277.6
[M+NH4]+ 969.56367 276.7
[M+K]+ 990.49301 276.7
[M-H]- 950.52257 272.9
[M+Na-2H]- 972.50452 279.2
[M]+ 951.52930 275.5
[M]- 951.53040 275.5
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.