CID 97576

Nsc 133114

Structural Information

Molecular Formula
C10H14N6O6S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O)N
InChI
InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
GNZLUJQJDPRUTD-KQYNXXCUSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

122
Patents

346.06955 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07683 172.2
[M+Na]+ 369.05877 182.2
[M-H]- 345.06227 174.2
[M+NH4]+ 364.10337 181.8
[M+K]+ 385.03271 179.8
[M+H-H2O]+ 329.06681 166.1
[M+HCOO]- 391.06775 184.6
[M+CH3COO]- 405.08340 206.7
[M+Na-2H]- 367.04422 174.1
[M]+ 346.06900 175.6
[M]- 346.07010 175.6
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