CID 105108

(2s,3s,4s,5r)-6-[[(2s)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C16H21N5O10
SMILES
CC1=CN(C(=O)NC1=O)C2CC([C@H](O2)COC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C16H21N5O10/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28)/t6?,7-,8?,9+,10+,11-,12+,15?/m1/s1
InChIKey
NFXAJWJJNLWLOV-OTQDERTISA-N
Compound name
(2S,3S,4S,5R)-6-[[(2S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

56
References

59
Patents

443.12885 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13613 197.9
[M+Na]+ 466.11807 201.3
[M-H]- 442.12157 203.3
[M+NH4]+ 461.16267 199.6
[M+K]+ 482.09201 195.7
[M+H-H2O]+ 426.12611 193.1
[M+HCOO]- 488.12705 211.7
[M+CH3COO]- 502.14270 223.9
[M+Na-2H]- 464.10352 199.5
[M]+ 443.12830 194.4
[M]- 443.12940 194.4
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.