CID 451967

3'-ch2cooh-ddt

Structural Information

Molecular Formula
C12H16N2O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CC(=O)O
InChI
InChI=1S/C12H16N2O6/c1-6-4-14(12(19)13-11(6)18)9-2-7(3-10(16)17)8(5-15)20-9/h4,7-9,15H,2-3,5H2,1H3,(H,16,17)(H,13,18,19)/t7-,8-,9-/m1/s1
InChIKey
JLJJOONIKQRRIX-IWSPIJDZSA-N
Compound name
2-[(2S,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

284.10083 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10811 160.4
[M+Na]+ 307.09005 168.8
[M-H]- 283.09355 162.1
[M+NH4]+ 302.13465 172.1
[M+K]+ 323.06399 166.3
[M+H-H2O]+ 267.09809 153.5
[M+HCOO]- 329.09903 175.9
[M+CH3COO]- 343.11468 192.8
[M+Na-2H]- 305.07550 160.0
[M]+ 284.10028 160.7
[M]- 284.10138 160.7
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