CID 494841

Nsc633772

Structural Information

Molecular Formula
C20H21N5O7
SMILES
C1[C@H]([C@@H](O[C@@H]1N2C=C(C(=O)NC2=O)CC3=CC=CC=C3)COC(=O)CCC(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C20H21N5O7/c21-24-23-14-9-16(32-15(14)11-31-18(28)7-6-17(26)27)25-10-13(19(29)22-20(25)30)8-12-4-2-1-3-5-12/h1-5,10,14-16H,6-9,11H2,(H,26,27)(H,22,29,30)/t14-,15+,16+/m1/s1
InChIKey
UUHKHBDUOPPLRG-PMPSAXMXSA-N
Compound name
4-[[(2R,3R,5S)-3-azido-5-(5-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1441 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.15138 201.0
[M+Na]+ 466.13332 204.3
[M-H]- 442.13682 208.9
[M+NH4]+ 461.17792 205.4
[M+K]+ 482.10726 196.7
[M+H-H2O]+ 426.14136 194.3
[M+HCOO]- 488.14230 222.2
[M+CH3COO]- 502.15795 226.0
[M+Na-2H]- 464.11877 204.2
[M]+ 443.14355 200.1
[M]- 443.14465 200.1
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.