CID 512713

Chembl1791091

Structural Information

Molecular Formula
C14H20N6O4S
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CSCCC(C(=O)O)N
InChI
InChI=1S/C14H20N6O4S/c15-8(14(22)23)1-2-25-4-7-3-9(21)13(24-7)20-6-19-10-11(16)17-5-18-12(10)20/h5-9,13,21H,1-4,15H2,(H,22,23)(H2,16,17,18)/t7-,8?,9+,13+/m0/s1
InChIKey
VAWKNNBXJDMYFE-HGQPCEPFSA-N
Compound name
2-amino-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.12668 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13396 180.8
[M+Na]+ 391.11590 187.9
[M-H]- 367.11940 181.9
[M+NH4]+ 386.16050 189.5
[M+K]+ 407.08984 184.7
[M+H-H2O]+ 351.12394 173.5
[M+HCOO]- 413.12488 191.2
[M+CH3COO]- 427.14053 214.0
[M+Na-2H]- 389.10135 178.0
[M]+ 368.12613 182.7
[M]- 368.12723 182.7
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

No patent data available for this compound.