CID 135456706

(cis)-9-[(2-hydroxymethyl-3,3-difluorocyclopropyl)methyl]guanine

Structural Information

Molecular Formula
C10H11F2N5O2
SMILES
C1=NC2=C(N1C[C@@H]3[C@@H](C3(F)F)CO)N=C(NC2=O)N
InChI
InChI=1S/C10H11F2N5O2/c11-10(12)4(5(10)2-18)1-17-3-14-6-7(17)15-9(13)16-8(6)19/h3-5,18H,1-2H2,(H3,13,15,16,19)/t4-,5+/m1/s1
InChIKey
JBEAMGFLUWKJMV-UHNVWZDZSA-N
Compound name
2-amino-9-[[(1S,3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.08807 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09535 162.3
[M+Na]+ 294.07729 177.2
[M-H]- 270.08079 161.7
[M+NH4]+ 289.12189 172.4
[M+K]+ 310.05123 168.8
[M+H-H2O]+ 254.08533 153.8
[M+HCOO]- 316.08627 179.2
[M+CH3COO]- 330.10192 172.9
[M+Na-2H]- 292.06274 165.9
[M]+ 271.08752 163.9
[M]- 271.08862 163.9
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

No patent data available for this compound.