CID 17753791

Schembl4321241

Structural Information

Molecular Formula
C12H18N6O6S
SMILES
CCNS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey
ONCSLXAPOGUODU-WOUKDFQISA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-ethylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

374.10086 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10814 180.3
[M+Na]+ 397.09008 189.3
[M-H]- 373.09358 182.4
[M+NH4]+ 392.13468 189.0
[M+K]+ 413.06402 186.9
[M+H-H2O]+ 357.09812 173.8
[M+HCOO]- 419.09906 192.6
[M+CH3COO]- 433.11471 212.8
[M+Na-2H]- 395.07553 182.3
[M]+ 374.10031 185.2
[M]- 374.10141 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe