CID 439572

Cdp-3,6-dideoxy-alpha-d-glucose(2-)

Structural Information

Molecular Formula
C15H25N3O14P2
SMILES
C[C@@H]1[C@@H](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)O
InChI
InChI=1S/C15H25N3O14P2/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/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1
InChIKey
JHEDABDMLBOYRG-YGBYUOMUSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

84
Patents

533.0812 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.08848 209.9
[M+Na]+ 556.07042 212.4
[M-H]- 532.07392 205.2
[M+NH4]+ 551.11502 209.6
[M+K]+ 572.04436 209.9
[M+H-H2O]+ 516.07846 198.1
[M+HCOO]- 578.07940 212.1
[M+CH3COO]- 592.09505 239.8
[M+Na-2H]- 554.05587 218.1
[M]+ 533.08065 203.0
[M]- 533.08175 203.0
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