CID 146000281

3-[(3s)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-prop-2-ynoxy-1-prop-2-ynyl-3h-pyridine-2,6-dione

Structural Information

Molecular Formula
C16H17NO7
SMILES
C#CCN1C(=O)C(C=C(C1=O)OCC#C)C2[C@H](C(C(O2)CO)O)O
InChI
InChI=1S/C16H17NO7/c1-3-5-17-15(21)9(7-10(16(17)22)23-6-4-2)14-13(20)12(19)11(8-18)24-14/h1-2,7,9,11-14,18-20H,5-6,8H2/t9?,11?,12?,13-,14?/m0/s1
InChIKey
ILFJWNHVHXLAPM-KQNCTLQASA-N
Compound name
3-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynoxy-1-prop-2-ynyl-3H-pyridine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.1005 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.10778 169.7
[M+Na]+ 358.08972 179.5
[M-H]- 334.09322 170.3
[M+NH4]+ 353.13432 176.9
[M+K]+ 374.06366 174.9
[M+H-H2O]+ 318.09776 155.4
[M+HCOO]- 380.09870 173.2
[M+CH3COO]- 394.11435 222.9
[M+Na-2H]- 356.07517 165.8
[M]+ 335.09995 161.6
[M]- 335.10105 161.6
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.