CID 439292

Dtdp-4-dehydro-6-deoxy-alpha-d-glucose

Structural Information

Molecular Formula
C16H24N2O15P2
SMILES
C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O
InChI
InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1
InChIKey
PSXWNITXWWECNY-UCBTUHGZSA-N
Compound name
[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

99
Patents

546.0652 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.07248 207.4
[M+Na]+ 569.05442 209.8
[M+NH4]+ 564.09902 207.3
[M+K]+ 585.02836 212.0
[M-H]- 545.05792 200.4
[M+Na-2H]- 567.03987 214.8
[M]+ 546.06465 205.0
[M]- 546.06575 205.0
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

patents stripe