CID 6473865

Nsc646443

Structural Information

Molecular Formula
C10H13ClN8O4
SMILES
C[C@]1([C@H](N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-])N=[N+]=[N-])Cl
InChI
InChI=1S/C10H13ClN8O4/c1-10(11)7(16-18-13)19(9(22)14-8(10)21)6-2-4(15-17-12)5(3-20)23-6/h4-7,20H,2-3H2,1H3,(H,14,21,22)/t4-,5+,6+,7-,10+/m0/s1
InChIKey
WXLBTVDTGAHQTI-JZISLWQYSA-N
Compound name
(5R,6R)-6-azido-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-chloro-5-methyl-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

344.07483 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08211 177.9
[M+Na]+ 367.06405 182.2
[M-H]- 343.06755 184.1
[M+NH4]+ 362.10865 189.4
[M+K]+ 383.03799 170.5
[M+H-H2O]+ 327.07209 178.7
[M+HCOO]- 389.07303 198.8
[M+CH3COO]- 403.08868 209.1
[M+Na-2H]- 365.04950 187.0
[M]+ 344.07428 170.7
[M]- 344.07538 170.7
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.