CID 130209

Sulfinosine

Structural Information

Molecular Formula
C10H14N6O5S
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2S(=O)N)N
InChI
InChI=1S/C10H14N6O5S/c11-10-14-7-4(8(15-10)22(12)20)13-2-16(7)9-6(19)5(18)3(1-17)21-9/h2-3,5-6,9,17-19H,1,12H2,(H2,11,14,15)/t3-,5-,6-,9-,22?/m1/s1
InChIKey
NIXVOFULDIFBLB-QVRNUERCSA-N
Compound name
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfinamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

7701
Patents

330.07465 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08193 169.3
[M+Na]+ 353.06387 179.3
[M-H]- 329.06737 170.3
[M+NH4]+ 348.10847 179.3
[M+K]+ 369.03781 176.0
[M+H-H2O]+ 313.07191 163.2
[M+HCOO]- 375.07285 180.5
[M+CH3COO]- 389.08850 178.9
[M+Na-2H]- 351.04932 167.6
[M]+ 330.07410 170.9
[M]- 330.07520 170.9
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