CID 451974

3'-ch2ch2cooh-ddc

Structural Information

Molecular Formula
C12H17N3O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)CCC(=O)O
InChI
InChI=1S/C12H17N3O5/c13-9-3-4-15(12(19)14-9)10-5-7(1-2-11(17)18)8(6-16)20-10/h3-4,7-8,10,16H,1-2,5-6H2,(H,17,18)(H2,13,14,19)/t7-,8+,10+/m0/s1
InChIKey
UMGQWVKIBSXRLC-QXFUBDJGSA-N
Compound name
3-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.11682 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.124096 162.8
[M+Na]+ 306.106038 169.7
[M-H]- 282.109544 164.8
[M+NH4]+ 301.150643 174.4
[M+K]+ 322.079978 167.6
[M+H-H2O]+ 266.114080 154.8
[M+HCOO]- 328.115021 179.8
[M+CH3COO]- 342.130671 196.8
[M+Na-2H]- 304.091486 162.8
[M]+ 283.11627142 162.0
[M]- 283.11736858 162.0
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.