CID 490427

1-[(2s,4s,5s)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodo-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C11H13IN2O4
SMILES
C1[C@@H](C2C[C@@]2([C@H]1O)CO)N3C=C(C(=O)NC3=O)I
InChI
InChI=1S/C11H13IN2O4/c12-6-3-14(10(18)13-9(6)17)7-1-8(16)11(4-15)2-5(7)11/h3,5,7-8,15-16H,1-2,4H2,(H,13,17,18)/t5?,7-,8-,11+/m0/s1
InChIKey
OFIPOVIYCXFAGB-ZJZOGYCDSA-N
Compound name
1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.992 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.99928 161.7
[M+Na]+ 386.98122 167.2
[M-H]- 362.98472 158.0
[M+NH4]+ 382.02582 170.2
[M+K]+ 402.95516 166.7
[M+H-H2O]+ 346.98926 153.4
[M+HCOO]- 408.99020 173.6
[M+CH3COO]- 423.00585 197.9
[M+Na-2H]- 384.96667 153.7
[M]+ 363.99145 161.5
[M]- 363.99255 161.5
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.