CID 6477673

1-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-amino-2-phenyl-5h-imidazo[5,4-e]1,3-diazepine-4,8-dione

Structural Information

Molecular Formula
C17H17N5O6
SMILES
C1=CC=C(C=C1)C2=NC3=C(N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=O)NC(=NC3=O)N
InChI
InChI=1S/C17H17N5O6/c18-17-20-14(26)9-10(15(27)21-17)22(13(19-9)7-4-2-1-3-5-7)16-12(25)11(24)8(6-23)28-16/h1-5,8,11-12,16,23-25H,6H2,(H3,18,20,21,26,27)/t8-,11-,12-,16-/m1/s1
InChIKey
DJSYRCWCBLOIDQ-LKGUXBDMSA-N
Compound name
6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenyl-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

387.1179 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12518 192.5
[M+Na]+ 410.10712 201.6
[M-H]- 386.11062 197.8
[M+NH4]+ 405.15172 198.8
[M+K]+ 426.08106 201.7
[M+H-H2O]+ 370.11516 182.5
[M+HCOO]- 432.11610 206.1
[M+CH3COO]- 446.13175 200.7
[M+Na-2H]- 408.09257 190.0
[M]+ 387.11735 190.4
[M]- 387.11845 190.4
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.