CID 451968

3'-ch2ch2cooh-ddt

Structural Information

Molecular Formula
C13H18N2O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CCC(=O)O
InChI
InChI=1S/C13H18N2O6/c1-7-5-15(13(20)14-12(7)19)10-4-8(2-3-11(17)18)9(6-16)21-10/h5,8-10,16H,2-4,6H2,1H3,(H,17,18)(H,14,19,20)/t8-,9+,10+/m0/s1
InChIKey
FSQREHKBQZRDNE-IVZWLZJFSA-N
Compound name
3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1165 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12378 164.9
[M+Na]+ 321.10572 172.9
[M-H]- 297.10922 166.4
[M+NH4]+ 316.15032 176.0
[M+K]+ 337.07966 170.1
[M+H-H2O]+ 281.11376 157.8
[M+HCOO]- 343.11470 180.0
[M+CH3COO]- 357.13035 195.8
[M+Na-2H]- 319.09117 163.9
[M]+ 298.11595 165.6
[M]- 298.11705 165.6
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.