CID 3012038

2,4(1h,3h)-pyrimidinedione, 1-[5-o-(6-carboxy-1-oxohexyl)-2-deoxy-.beta.-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

Molecular Formula
C17H24N2O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCC(=O)O)O
InChI
InChI=1S/C17H24N2O8/c1-10-8-19(17(25)18-16(10)24)13-7-11(20)12(27-13)9-26-15(23)6-4-2-3-5-14(21)22/h8,11-13,20H,2-7,9H2,1H3,(H,21,22)(H,18,24,25)/t11-,12+,13+/m0/s1
InChIKey
UVVOCPIIDDYZEG-YNEHKIRRSA-N
Compound name
7-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.15326 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16054 185.3
[M+Na]+ 407.14248 190.8
[M-H]- 383.14598 186.1
[M+NH4]+ 402.18708 192.5
[M+K]+ 423.11642 188.8
[M+H-H2O]+ 367.15052 177.3
[M+HCOO]- 429.15146 198.6
[M+CH3COO]- 443.16711 212.1
[M+Na-2H]- 405.12793 181.8
[M]+ 384.15271 188.8
[M]- 384.15381 188.8
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.