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 261.7
[M+Na]+ 974.51907 280.5
[M-H]- 950.52257 259.2
[M+NH4]+ 969.56367 270.3
[M+K]+ 990.49301 269.9
[M+H-H2O]+ 934.52711 246.6
[M+HCOO]- 996.52805 270.9
[M+CH3COO]- 1010.5437 273.4
[M+Na-2H]- 972.50452 279.9
[M]+ 951.52930 331.3
[M]- 951.53040 331.3
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.