CID 455959

4(me2n)pyrid-bis(ch2-his), trityl deriv.

Structural Information

Molecular Formula
C59H56N8O4
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)O)CN[C@@H](CC6=CN=C(N6)C(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)C(=O)O
InChI
InChI=1S/C59H56N8O4/c1-67(2)51-33-47(37-60-52(54(68)69)35-49-39-62-56(65-49)58(41-21-9-3-10-22-41,42-23-11-4-12-24-42)43-25-13-5-14-26-43)64-48(34-51)38-61-53(55(70)71)36-50-40-63-57(66-50)59(44-27-15-6-16-28-44,45-29-17-7-18-30-45)46-31-19-8-20-32-46/h3-34,39-40,52-53,60-61H,35-38H2,1-2H3,(H,62,65)(H,63,66)(H,68,69)(H,70,71)/t52-,53-/m0/s1
InChIKey
CCECRWMPLUFDON-BNLBYEDMSA-N
Compound name
(2S)-2-[[6-[[[(1S)-1-carboxy-2-(2-trityl-1H-imidazol-5-yl)ethyl]amino]methyl]-4-(dimethylamino)pyridin-2-yl]methylamino]-3-(2-trityl-1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

940.44244 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.44972 248.6
[M+Na]+ 963.43166 263.3
[M-H]- 939.43516 251.7
[M+NH4]+ 958.47626 255.3
[M+K]+ 979.40560 250.7
[M+H-H2O]+ 923.43970 223.4
[M+HCOO]- 985.44064 256.3
[M+CH3COO]- 999.45629 259.2
[M+Na-2H]- 961.41711 262.4
[M]+ 940.44189 297.2
[M]- 940.44299 297.2
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.