CID 482771

Schembl9391428

Structural Information

Molecular Formula
C13H18N6O2S
SMILES
C=CCNC1=C2C(=NC(=N1)N)N(C=N2)[C@H]3C[C@@H]([C@H](S3)CO)O
InChI
InChI=1S/C13H18N6O2S/c1-2-3-15-11-10-12(18-13(14)17-11)19(6-16-10)9-4-7(21)8(5-20)22-9/h2,6-9,20-21H,1,3-5H2,(H3,14,15,17,18)/t7-,8+,9+/m0/s1
InChIKey
PFUSUHXAXOXIIN-DJLDLDEBSA-N
Compound name
(2R,3S,5R)-5-[2-amino-6-(prop-2-enylamino)purin-9-yl]-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

322.1212 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12848 171.0
[M+Na]+ 345.11042 180.8
[M-H]- 321.11392 172.2
[M+NH4]+ 340.15502 183.9
[M+K]+ 361.08436 174.6
[M+H-H2O]+ 305.11846 163.8
[M+HCOO]- 367.11940 184.8
[M+CH3COO]- 381.13505 180.8
[M+Na-2H]- 343.09587 170.0
[M]+ 322.12065 171.9
[M]- 322.12175 171.9
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