CID 6476942

1-[(2r,3r,4s,5r)-5-[(1e)-4,4-dibromobuta-1,3-dienyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H12Br2N2O5
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)/C=C/C=C(Br)Br)O)O
InChI
InChI=1S/C12H12Br2N2O5/c13-7(14)3-1-2-6-9(18)10(19)11(21-6)16-5-4-8(17)15-12(16)20/h1-6,9-11,18-19H,(H,15,17,20)/b2-1+/t6-,9-,10-,11-/m1/s1
InChIKey
IAGTUTZVQCCHLE-LTEIFJFTSA-N
Compound name
1-[(2R,3R,4S,5R)-5-[(1E)-4,4-dibromobuta-1,3-dienyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.9113 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.91858 164.6
[M+Na]+ 444.90052 174.3
[M-H]- 420.90402 169.3
[M+NH4]+ 439.94512 176.5
[M+K]+ 460.87446 158.3
[M+H-H2O]+ 404.90856 171.5
[M+HCOO]- 466.90950 174.0
[M+CH3COO]- 480.92515 212.8
[M+Na-2H]- 442.88597 165.9
[M]+ 421.91075 196.7
[M]- 421.91185 196.7
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.