CID 16214973

1-[(2r,4s,5s)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3-[6-[[2-[4-(3-benzyl-2-ethyl-5-nitro-imidazol-4-yl)piperazin-1-yl]-2-oxo-ethyl]amino]hexyl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C34H47N11O7
SMILES
CCC1=NC(=C(N1CC2=CC=CC=C2)N3CCN(CC3)C(=O)CNCCCCCCN4C(=O)C(=CN(C4=O)[C@H]5C[C@@H]([C@H](O5)CO)N=[N+]=[N-])C)[N+](=O)[O-]
InChI
InChI=1S/C34H47N11O7/c1-3-28-37-31(45(50)51)32(43(28)22-25-11-7-6-8-12-25)41-17-15-40(16-18-41)29(47)20-36-13-9-4-5-10-14-42-33(48)24(2)21-44(34(42)49)30-19-26(38-39-35)27(23-46)52-30/h6-8,11-12,21,26-27,30,36,46H,3-5,9-10,13-20,22-23H2,1-2H3/t26-,27+,30+/m0/s1
InChIKey
RJHDKRGILWPDPU-PVTPYKNESA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-3-[6-[[2-[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]-2-oxoethyl]amino]hexyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.36597 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.37325 247.1
[M+Na]+ 744.35519 252.1
[M-H]- 720.35869 242.5
[M+NH4]+ 739.39979 250.1
[M+K]+ 760.32913 247.4
[M+H-H2O]+ 704.36323 232.5
[M+HCOO]- 766.36417 251.3
[M+CH3COO]- 780.37982 277.6
[M+Na-2H]- 742.34064 271.2
[M]+ 721.36542 289.2
[M]- 721.36652 289.2
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.