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]+ 536.06768 208.0
[M+Na]+ 558.04962 210.0
[M-H]- 534.05312 203.1
[M+NH4]+ 553.09422 207.5
[M+K]+ 574.02356 208.4
[M+H-H2O]+ 518.05766 196.4
[M+HCOO]- 580.05860 210.0
[M+CH3COO]- 594.07425 238.4
[M+Na-2H]- 556.03507 216.0
[M]+ 535.05985 200.1
[M]- 535.06095 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.