CID 495578

Nsc660234

Structural Information

Molecular Formula
C12H16N4O6
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)C(=O)NCC(=O)O)N
InChI
InChI=1S/C12H16N4O6/c1-5-4-16(12(21)15-10(5)19)7-2-6(13)9(22-7)11(20)14-3-8(17)18/h4,6-7,9H,2-3,13H2,1H3,(H,14,20)(H,17,18)(H,15,19,21)/t6-,7+,9-/m1/s1
InChIKey
LYQGRZZILQKUDK-BKPPORCPSA-N
Compound name
2-[[(2R,3R,5S)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.107 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11428 168.1
[M+Na]+ 335.09622 175.0
[M-H]- 311.09972 170.8
[M+NH4]+ 330.14082 178.2
[M+K]+ 351.07016 173.1
[M+H-H2O]+ 295.10426 160.2
[M+HCOO]- 357.10520 185.7
[M+CH3COO]- 371.12085 205.4
[M+Na-2H]- 333.08167 167.0
[M]+ 312.10645 166.4
[M]- 312.10755 166.4
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.