CID 373959

Nsc650991

Structural Information

Molecular Formula
C18H21N3O13
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C=C(C(=O)NC2=O)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C18H21N3O13/c1-7(22)30-6-12-13(31-8(2)23)14(32-9(3)24)15(33-10(4)25)17(34-12)20-5-11(21(28)29)16(26)19-18(20)27/h5,12-15,17H,6H2,1-4H3,(H,19,26,27)
InChIKey
ZXCJLGKKILPOCK-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-(5-nitro-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.10745 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.11473 195.5
[M+Na]+ 510.09667 199.3
[M-H]- 486.10017 199.3
[M+NH4]+ 505.14127 211.0
[M+K]+ 526.07061 197.9
[M+H-H2O]+ 470.10471 190.7
[M+HCOO]- 532.10565 218.7
[M+CH3COO]- 546.12130 229.2
[M+Na-2H]- 508.08212 195.8
[M]+ 487.10690 201.1
[M]- 487.10800 201.1
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.