CID 511018

6-(butylamino)-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
C15H21N5O6
SMILES
CCCCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C15H21N5O6/c1-2-3-4-16-15-18-12(24)8-9(13(25)19-15)20(6-17-8)14-11(23)10(22)7(5-21)26-14/h6-7,10-11,14,21-23H,2-5H2,1H3,(H2,16,18,19,24,25)/t7-,10-,11-,14-/m1/s1
InChIKey
MNJITHVXJQFBTI-FRJWGUMJSA-N
Compound name
6-(butylamino)-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

367.14917 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15645 186.2
[M+Na]+ 390.13839 194.0
[M-H]- 366.14189 188.0
[M+NH4]+ 385.18299 193.6
[M+K]+ 406.11233 194.6
[M+H-H2O]+ 350.14643 176.3
[M+HCOO]- 412.14737 199.8
[M+CH3COO]- 426.16302 211.2
[M+Na-2H]- 388.12384 184.5
[M]+ 367.14862 185.9
[M]- 367.14972 185.9
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.