CID 449144

Cytidine-5'-diphospho-beta-d-xylose

Structural Information

Molecular Formula
C14H23N3O15P2
SMILES
C1[C@H]([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(=NC3=O)N)O)O)O)O)O
InChI
InChI=1S/C14H23N3O15P2/c15-7-1-2-17(14(23)16-7)12-10(21)9(20)6(30-12)4-29-33(24,25)32-34(26,27)31-13-11(22)8(19)5(18)3-28-13/h1-2,5-6,8-13,18-22H,3-4H2,(H,24,25)(H,26,27)(H2,15,16,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1
InChIKey
NWSKPSPTJOAICE-OCIMBMBZSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.0604 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.067676 208.0
[M+Na]+ 558.049618 210.0
[M-H]- 534.053124 203.1
[M+NH4]+ 553.094223 207.5
[M+K]+ 574.023558 208.4
[M+H-H2O]+ 518.057660 196.4
[M+HCOO]- 580.058601 210.0
[M+CH3COO]- 594.074251 238.4
[M+Na-2H]- 556.035066 216.0
[M]+ 535.05985142 200.1
[M]- 535.06094858 200.1
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

No patent data available for this compound.