CID 3005254

Nsc687022

Structural Information

Molecular Formula
C17H22N2O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C)CC(=O)OC)OC(=O)C
InChI
InChI=1S/C17H22N2O9/c1-8-6-19(17(24)18-15(8)23)16-14(27-10(3)21)11(5-13(22)25-4)12(28-16)7-26-9(2)20/h6,11-12,14,16H,5,7H2,1-4H3,(H,18,23,24)/t11-,12-,14-,16-/m1/s1
InChIKey
PCQHTOFBKOOUGO-ZNEHSRBWSA-N
Compound name
methyl 2-[(2S,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13254 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13982 183.4
[M+Na]+ 421.12176 190.8
[M-H]- 397.12526 187.7
[M+NH4]+ 416.16636 191.7
[M+K]+ 437.09570 191.2
[M+H-H2O]+ 381.12980 175.9
[M+HCOO]- 443.13074 199.3
[M+CH3COO]- 457.14639 219.2
[M+Na-2H]- 419.10721 179.7
[M]+ 398.13199 191.1
[M]- 398.13309 191.1
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

No patent data available for this compound.