CID 5274298

2,4(1h,3h)-pyrimidinedione, 1-[2,5-dideoxy-5-[[(3-sulfopropyl)sulfonyl]amino]-b-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

Molecular Formula
C13H21N3O9S2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNS(=O)(=O)CCCS(=O)(=O)O)O
InChI
InChI=1S/C13H21N3O9S2/c1-8-7-16(13(19)15-12(8)18)11-5-9(17)10(25-11)6-14-26(20,21)3-2-4-27(22,23)24/h7,9-11,14,17H,2-6H2,1H3,(H,15,18,19)(H,22,23,24)/t9-,10+,11+/m0/s1
InChIKey
NVWDPPYRMJUZPY-HBNTYKKESA-N
Compound name
3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfamoyl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.07193 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.07921 191.5
[M+Na]+ 450.06115 197.5
[M-H]- 426.06465 192.0
[M+NH4]+ 445.10575 197.0
[M+K]+ 466.03509 193.2
[M+H-H2O]+ 410.06919 185.7
[M+HCOO]- 472.07013 196.4
[M+CH3COO]- 486.08578 214.8
[M+Na-2H]- 448.04660 193.3
[M]+ 427.07138 195.5
[M]- 427.07248 195.5
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.