CID 55281

Netivudine

Structural Information

Molecular Formula
C12H14N2O6
SMILES
CC#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C12H14N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/t7-,8-,9+,11-/m1/s1
InChIKey
QLOCVMVCRJOTTM-SDNRWEOFSA-N
Compound name
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

523
Patents

282.08517 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09245 159.2
[M+Na]+ 305.07439 169.9
[M-H]- 281.07789 157.5
[M+NH4]+ 300.11899 168.9
[M+K]+ 321.04833 165.6
[M+H-H2O]+ 265.08243 146.1
[M+HCOO]- 327.08337 168.7
[M+CH3COO]- 341.09902 196.8
[M+Na-2H]- 303.05984 157.9
[M]+ 282.08462 152.9
[M]- 282.08572 152.9
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.