CID 191536

Cytosyl-beta-d-glucuronate

Structural Information

Molecular Formula
C10H13N3O7
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C10H13N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4-8,14-16H,(H,17,18)(H2,11,12,19)/t4-,5-,6+,7-,8+/m0/s1
InChIKey
CHKIQPXDGYGCHW-YOWKYNACSA-N
Compound name
(2S,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

287.07535 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.082626 162.1
[M+Na]+ 310.064568 169.6
[M-H]- 286.068074 162.1
[M+NH4]+ 305.109173 170.5
[M+K]+ 326.038508 167.9
[M+H-H2O]+ 270.072610 154.2
[M+HCOO]- 332.073551 174.8
[M+CH3COO]- 346.089201 195.5
[M+Na-2H]- 308.050016 162.3
[M]+ 287.07480142 158.7
[M]- 287.07589858 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe