CID 15953950

Schembl6553458

Structural Information

Molecular Formula
C14H17N5OS
SMILES
C=CCSC1=NC(=NC2=C1N=CN2[C@@H]3C[C@@H](C=C3)CO)N
InChI
InChI=1S/C14H17N5OS/c1-2-5-21-13-11-12(17-14(15)18-13)19(8-16-11)10-4-3-9(6-10)7-20/h2-4,8-10,20H,1,5-7H2,(H2,15,17,18)/t9-,10+/m1/s1
InChIKey
ZUJMYTKNIKAKRB-ZJUUUORDSA-N
Compound name
[(1S,4R)-4-(2-amino-6-prop-2-enylsulfanylpurin-9-yl)cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

303.1154 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.12268 169.0
[M+Na]+ 326.10462 180.3
[M-H]- 302.10812 171.4
[M+NH4]+ 321.14922 183.6
[M+K]+ 342.07856 173.9
[M+H-H2O]+ 286.11266 161.3
[M+HCOO]- 348.11360 184.2
[M+CH3COO]- 362.12925 179.9
[M+Na-2H]- 324.09007 168.0
[M]+ 303.11485 172.2
[M]- 303.11595 172.2
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