CID 499608

Nsc688132

Structural Information

Molecular Formula
C61H60N8O4
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)OC)CNC(CC6=CN(C=N6)C(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)C(=O)OC
InChI
InChI=1S/C61H60N8O4/c1-67(2)55-35-51(39-62-56(58(70)72-3)37-53-41-68(43-64-53)60(45-23-11-5-12-24-45,46-25-13-6-14-26-46)47-27-15-7-16-28-47)66-52(36-55)40-63-57(59(71)73-4)38-54-42-69(44-65-54)61(48-29-17-8-18-30-48,49-31-19-9-20-32-49)50-33-21-10-22-34-50/h5-36,41-44,56-57,62-63H,37-40H2,1-4H3
InChIKey
QFQVBIIPWYYRCK-UHFFFAOYSA-N
Compound name
methyl 2-[[4-(dimethylamino)-6-[[[1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]pyridin-2-yl]methylamino]-3-(1-tritylimidazol-4-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

968.47375 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.48103 269.3
[M+Na]+ 991.46297 260.0
[M-H]- 967.46647 286.9
[M+NH4]+ 986.50757 249.9
[M+K]+ 1007.4369 256.8
[M+H-H2O]+ 951.47101 251.6
[M+HCOO]- 1013.4720 276.6
[M+CH3COO]- 1027.4876 266.3
[M+Na-2H]- 989.44842 270.0
[M]+ 968.47320 268.6
[M]- 968.47430 268.6
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.