CID 135511063

2'-deoxy-4'-thioguanosine

Structural Information

Molecular Formula
C10H13N5O3S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O
InChI
InChI=1S/C10H13N5O3S/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
InChIKey
XLVOEODWHRRGAV-KVQBGUIXSA-N
Compound name
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

283.0739 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08118 160.0
[M+Na]+ 306.06312 171.3
[M-H]- 282.06662 160.3
[M+NH4]+ 301.10772 174.0
[M+K]+ 322.03706 165.6
[M+H-H2O]+ 266.07116 153.8
[M+HCOO]- 328.07210 172.4
[M+CH3COO]- 342.08775 170.6
[M+Na-2H]- 304.04857 159.0
[M]+ 283.07335 160.2
[M]- 283.07445 160.2
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