CID 455958

Me2n-hph, trit deriv.

Structural Information

Molecular Formula
C61H60N8O4
SMILES
CN(C)C1=CC(=NC(=C1)CN[C@@H](CC2=CN=C(N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)OC)CN[C@@H](CC6=CN=C(N6)C(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)C(=O)OC
InChI
InChI=1S/C61H60N8O4/c1-69(2)53-35-49(39-62-54(56(70)72-3)37-51-41-64-58(67-51)60(43-23-11-5-12-24-43,44-25-13-6-14-26-44)45-27-15-7-16-28-45)66-50(36-53)40-63-55(57(71)73-4)38-52-42-65-59(68-52)61(46-29-17-8-18-30-46,47-31-19-9-20-32-47)48-33-21-10-22-34-48/h5-36,41-42,54-55,62-63H,37-40H2,1-4H3,(H,64,67)(H,65,68)/t54-,55-/m0/s1
InChIKey
CJEORCZMIOHPTH-XFSNFYKNSA-N
Compound name
methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-1-oxo-3-(2-trityl-1H-imidazol-5-yl)propan-2-yl]amino]methyl]pyridin-2-yl]methylamino]-3-(2-trityl-1H-imidazol-5-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

968.47375 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.48103 261.7
[M+Na]+ 991.46297 251.6
[M-H]- 967.46647 277.5
[M+NH4]+ 986.50757 241.4
[M+K]+ 1007.4369 248.0
[M+H-H2O]+ 951.47101 245.3
[M+HCOO]- 1013.4720 266.9
[M+CH3COO]- 1027.4876 258.1
[M+Na-2H]- 989.44842 267.8
[M]+ 968.47320 302.8
[M]- 968.47430 302.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.