CID 499610

Nsc688135

Structural Information

Molecular Formula
C59H56N8O4
SMILES
CN(C)C1=CC(=NC(=C1)CNC(CC2=CN(C=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)CNC(CC6=CN(C=N6)C(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)C(=O)O
InChI
InChI=1S/C59H56N8O4/c1-65(2)53-33-49(37-60-54(56(68)69)35-51-39-66(41-62-51)58(43-21-9-3-10-22-43,44-23-11-4-12-24-44)45-25-13-5-14-26-45)64-50(34-53)38-61-55(57(70)71)36-52-40-67(42-63-52)59(46-27-15-6-16-28-46,47-29-17-7-18-30-47)48-31-19-8-20-32-48/h3-34,39-42,54-55,60-61H,35-38H2,1-2H3,(H,68,69)(H,70,71)
InChIKey
REQOYYHJVVICON-UHFFFAOYSA-N
Compound name
2-[[6-[[[1-carboxy-2-(1-tritylimidazol-4-yl)ethyl]amino]methyl]-4-(dimethylamino)pyridin-2-yl]methylamino]-3-(1-tritylimidazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.44244 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.44972 255.5
[M+Na]+ 963.43166 246.2
[M-H]- 939.43516 271.7
[M+NH4]+ 958.47626 236.2
[M+K]+ 979.40560 242.7
[M+H-H2O]+ 923.43970 239.4
[M+HCOO]- 985.44064 261.4
[M+CH3COO]- 999.45629 252.7
[M+Na-2H]- 961.41711 263.4
[M]+ 940.44189 298.6
[M]- 940.44299 298.6
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.