CID 3005327

Nsc691089

Structural Information

Molecular Formula
C19H21N3O9
SMILES
CC(=O)O[C@@H]1CO[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NN2C(=O)C3=CC=CC=C3NC2=O
InChI
InChI=1S/C19H21N3O9/c1-9(23)29-14-8-28-17(16(31-11(3)25)15(14)30-10(2)24)21-22-18(26)12-6-4-5-7-13(12)20-19(22)27/h4-7,14-17,21H,8H2,1-3H3,(H,20,27)/t14-,15-,16+,17-/m1/s1
InChIKey
DDQWEZWFBDRJBL-WCXIOVBPSA-N
Compound name
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-[(2,4-dioxo-1H-quinazolin-3-yl)amino]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.12778 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.13506 194.2
[M+Na]+ 458.11700 199.9
[M-H]- 434.12050 198.5
[M+NH4]+ 453.16160 199.1
[M+K]+ 474.09094 200.1
[M+H-H2O]+ 418.12504 184.3
[M+HCOO]- 480.12598 207.5
[M+CH3COO]- 494.14163 229.9
[M+Na-2H]- 456.10245 194.5
[M]+ 435.12723 198.4
[M]- 435.12833 198.4
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.