CID 15519421

Dtdp-(2r,4s,6s)-4-amino-2,4-dimethyloxan-3-one

Structural Information

Molecular Formula
C17H27N3O13P2
SMILES
C[C@@H]1C(=O)[C@@](C[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)(C)N
InChI
InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10+,11-,12-,13-,17+/m1/s1
InChIKey
LXNLHPYBLNFMEH-XXXNSVIPSA-N
Compound name
[(2R,4S,6R)-4-amino-4,6-dimethyl-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
2
Annotation Hits

1
References

0
Patents

543.1019 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.10918 204.6
[M+Na]+ 566.09112 208.1
[M-H]- 542.09462 201.1
[M+NH4]+ 561.13572 204.8
[M+K]+ 582.06506 202.5
[M+H-H2O]+ 526.09916 192.8
[M+HCOO]- 588.10010 207.4
[M+CH3COO]- 602.11575 244.0
[M+Na-2H]- 564.07657 213.8
[M]+ 543.10135 199.4
[M]- 543.10245 199.4
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.