CID 9576154

9h-purin-6-amine, 9-beta-d-arabinofuranosyl-n-((dimethylamino)methylene)-

Structural Information

Molecular Formula
C13H18N6O4
SMILES
CN(C)/C=N/C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C13H18N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-22H,3H2,1-2H3/b17-5+/t7-,9-,10+,13-/m1/s1
InChIKey
ALIMWRMSWXTSDB-SHILPKQESA-N
Compound name
N'-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.13895 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.146226 172.3
[M+Na]+ 345.128168 181.0
[M-H]- 321.131674 175.9
[M+NH4]+ 340.172773 183.5
[M+K]+ 361.102108 179.2
[M+H-H2O]+ 305.136210 163.5
[M+HCOO]- 367.137151 191.1
[M+CH3COO]- 381.152801 210.2
[M+Na-2H]- 343.113616 174.1
[M]+ 322.13840142 175.8
[M]- 322.13949858 175.8
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.