CID 22884046

Schembl2985708

Structural Information

Molecular Formula
C12H16N2O6
SMILES
CC1([C@@]2([C@]1([C@@H](O[C@@H]2CO)N3C=CC(=O)NC3=O)O)O)C
InChI
InChI=1S/C12H16N2O6/c1-10(2)11(18)6(5-15)20-8(12(10,11)19)14-4-3-7(16)13-9(14)17/h3-4,6,8,15,18-19H,5H2,1-2H3,(H,13,16,17)/t6-,8-,11+,12-/m1/s1
InChIKey
PXOVVKXBOIKPJQ-RMEKTUJTSA-N
Compound name
1-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

284.10083 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.108106 161.8
[M+Na]+ 307.090048 175.2
[M-H]- 283.093554 164.7
[M+NH4]+ 302.134653 175.5
[M+K]+ 323.063988 172.1
[M+H-H2O]+ 267.098090 159.2
[M+HCOO]- 329.099031 175.1
[M+CH3COO]- 343.114681 192.6
[M+Na-2H]- 305.075496 167.9
[M]+ 284.10028142 167.9
[M]- 284.10137858 167.9
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

patents stripe