CID 511029

6-(benzylamino)-3-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7h-imidazo[4,5-e][1,3]diazepine-4,8-dione

Structural Information

Molecular Formula
C18H19N5O6
SMILES
C1=CC=C(C=C1)CNC2=NC(=O)C3=C(C(=O)N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C18H19N5O6/c24-7-10-13(25)14(26)17(29-10)23-8-20-11-12(23)16(28)22-18(21-15(11)27)19-6-9-4-2-1-3-5-9/h1-5,8,10,13-14,17,24-26H,6-7H2,(H2,19,21,22,27,28)/t10-,13-,14-,17-/m1/s1
InChIKey
KFMMSYDRLOMINX-IWCJZZDYSA-N
Compound name
6-(benzylamino)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.13354 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14082 194.7
[M+Na]+ 424.12276 202.6
[M-H]- 400.12626 199.8
[M+NH4]+ 419.16736 200.3
[M+K]+ 440.09670 202.5
[M+H-H2O]+ 384.13080 184.3
[M+HCOO]- 446.13174 208.5
[M+CH3COO]- 460.14739 202.4
[M+Na-2H]- 422.10821 193.4
[M]+ 401.13299 193.2
[M]- 401.13409 193.2
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.