CID 23724475

Udp-4-dehydro-6-deoxy-alpha-d-glucose(2-)

Structural Information

Molecular Formula
C15H22N2O16P2
SMILES
C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O
InChI
InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKey
DDWGQQADOIMFOI-JPHISPRKSA-N
Compound name
[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

47
Patents

548.04443 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.05171 206.4
[M+Na]+ 571.03365 208.5
[M-H]- 547.03715 202.3
[M+NH4]+ 566.07825 205.9
[M+K]+ 587.00759 204.6
[M+H-H2O]+ 531.04169 195.4
[M+HCOO]- 593.04263 208.5
[M+CH3COO]- 607.05828 238.5
[M+Na-2H]- 569.01910 212.8
[M]+ 548.04388 196.7
[M]- 548.04498 196.7
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