CID 459914

[(1r,4r)-2-acetoxy-4-(5-iodo-2,4-dioxo-pyrimidin-1-yl)cyclopentyl]methyl acetate

Structural Information

Molecular Formula
C14H17IN2O6
SMILES
CC(=O)OC[C@H]1C[C@H](CC1OC(=O)C)N2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C14H17IN2O6/c1-7(18)22-6-9-3-10(4-12(9)23-8(2)19)17-5-11(15)13(20)16-14(17)21/h5,9-10,12H,3-4,6H2,1-2H3,(H,16,20,21)/t9-,10-,12?/m1/s1
InChIKey
HGMGCNDUOVUOLD-UVTZGIPTSA-N
Compound name
[(1R,4R)-2-acetyloxy-4-(5-iodo-2,4-dioxopyrimidin-1-yl)cyclopentyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.01312 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.02040 177.1
[M+Na]+ 459.00234 178.1
[M-H]- 435.00584 173.6
[M+NH4]+ 454.04694 185.1
[M+K]+ 474.97628 181.6
[M+H-H2O]+ 419.01038 166.1
[M+HCOO]- 481.01132 190.0
[M+CH3COO]- 495.02697 211.7
[M+Na-2H]- 456.98779 163.3
[M]+ 436.01257 177.0
[M]- 436.01367 177.0
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.