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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.