CID 53481392

Dtxsid901343311

Structural Information

Molecular Formula
C18H29N3O15P2
SMILES
C[C@@H]1C([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C
InChI
InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10?,11?,12?,13?,14+,15-,17?/m1/s1
InChIKey
YHXQWYBLXUELDA-ANBZSJOMSA-N
Compound name
[(3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[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

1
References

2
Patents

589.10736 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.11464 217.7
[M+Na]+ 612.09658 219.8
[M-H]- 588.10008 214.5
[M+NH4]+ 607.14118 217.6
[M+K]+ 628.07052 216.0
[M+H-H2O]+ 572.10462 206.0
[M+HCOO]- 634.10556 220.0
[M+CH3COO]- 648.12121 252.0
[M+Na-2H]- 610.08203 227.4
[M]+ 589.10681 212.7
[M]- 589.10791 212.7
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