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 209.0
[M+Na]+ 554.05477 211.4
[M-H]- 530.05827 204.5
[M+NH4]+ 549.09937 208.6
[M+K]+ 570.02871 208.3
[M+H-H2O]+ 514.06281 197.2
[M+HCOO]- 576.06375 211.2
[M+CH3COO]- 590.07940 240.6
[M+Na-2H]- 552.04022 216.9
[M]+ 531.06500 202.2
[M]- 531.06610 202.2
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