CID 3011927

1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(4-iodobut-1-en-3-ynyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H11IN2O5
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C=CC#CI)O)O
InChI
InChI=1S/C12H11IN2O5/c13-5-2-1-3-7-9(17)10(18)11(20-7)15-6-4-8(16)14-12(15)19/h1,3-4,6-7,9-11,17-18H,(H,14,16,19)/t7-,9-,10-,11-/m1/s1
InChIKey
PJXDKZWFOGYJNF-QCNRFFRDSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(4-iodobut-1-en-3-ynyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.97128 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.97856 168.5
[M+Na]+ 412.96050 172.6
[M-H]- 388.96400 161.6
[M+NH4]+ 408.00510 174.5
[M+K]+ 428.93444 172.7
[M+H-H2O]+ 372.96854 152.2
[M+HCOO]- 434.96948 175.1
[M+CH3COO]- 448.98513 203.8
[M+Na-2H]- 410.94595 157.2
[M]+ 389.97073 159.5
[M]- 389.97183 159.5
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

No patent data available for this compound.