CID 470649

Schembl7572342

Structural Information

Molecular Formula
C11H18BrN3O5
SMILES
CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N)OC)Br
InChI
InChI=1S/C11H18BrN3O5/c1-11(12)8(17)14-10(18)15(9(11)19-2)7-3-5(13)6(4-16)20-7/h5-7,9,16H,3-4,13H2,1-2H3,(H,14,17,18)/t5-,6+,7+,9?,11?/m0/s1
InChIKey
GNEVPQMLPYMUPG-PKSZYRDLSA-N
Compound name
1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

351.04297 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.05025 168.6
[M+Na]+ 374.03219 178.4
[M-H]- 350.03569 172.8
[M+NH4]+ 369.07679 183.6
[M+K]+ 390.00613 167.9
[M+H-H2O]+ 334.04023 168.0
[M+HCOO]- 396.04117 180.4
[M+CH3COO]- 410.05682 205.3
[M+Na-2H]- 372.01764 169.0
[M]+ 351.04242 183.8
[M]- 351.04352 183.8
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

patents stripe