CID 171251

S-adenosyl-3-thiopropylamine

Structural Information

Molecular Formula
C13H20N6O3S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O)O)N
InChI
InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
InChIKey
FUSRAALGPJJIRO-QYVSTXNMSA-N
Compound name
(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

16
Patents

340.13177 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13905 177.1
[M+Na]+ 363.12099 185.3
[M+NH4]+ 358.16559 181.5
[M+K]+ 379.09493 184.2
[M-H]- 339.12449 178.5
[M+Na-2H]- 361.10644 177.6
[M]+ 340.13122 178.5
[M]- 340.13232 178.5
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