CID 193002

Cdp-3,6-dideoxy-d-glycero-4-hexulose

Structural Information

Molecular Formula
C15H23N3O14P2
SMILES
C[C@@H]1C(=O)C[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O
InChI
InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8-,9-,11-,12-,13-,14-/m1/s1
InChIKey
DATWFRMXXZBEPM-SNAICPSHSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,6R)-3-hydroxy-6-methyl-5-oxooxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

531.06555 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.07283 207.0
[M+Na]+ 554.05477 209.5
[M+NH4]+ 549.09937 207.1
[M+K]+ 570.02871 210.8
[M-H]- 530.05827 200.0
[M+Na-2H]- 552.04022 213.8
[M]+ 531.06500 204.8
[M]- 531.06610 204.8
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.