CID 494338

Nsc609075

Structural Information

Molecular Formula
C18H21N3O9S2
SMILES
CS(=O)(=O)OC[C@H]1[C@@H](C[C@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)OS(=O)(=O)C
InChI
InChI=1S/C18H21N3O9S2/c1-31(24,25)28-11-14-13(30-32(2,26)27)10-16(29-14)21-9-8-15(20-18(21)23)19-17(22)12-6-4-3-5-7-12/h3-9,13-14,16H,10-11H2,1-2H3,(H,19,20,22,23)/t13-,14+,16+/m1/s1
InChIKey
HFBCERYJWAHIRX-YCPHGPKFSA-N
Compound name
[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.07193 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.07921 207.8
[M+Na]+ 510.06115 213.7
[M-H]- 486.06465 215.4
[M+NH4]+ 505.10575 212.4
[M+K]+ 526.03509 211.6
[M+H-H2O]+ 470.06919 200.2
[M+HCOO]- 532.07013 216.3
[M+CH3COO]- 546.08578 230.1
[M+Na-2H]- 508.04660 210.8
[M]+ 487.07138 215.4
[M]- 487.07248 215.4
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.