CID 491712

3'-deoxytriciribine

Structural Information

Molecular Formula
C13H16N6O3
SMILES
CN1C2=NC=NC3=C2C(=CN3C4C(CC(O4)CO)O)C(=N1)N
InChI
InChI=1S/C13H16N6O3/c1-18-11-9-7(10(14)17-18)3-19(12(9)16-5-15-11)13-8(21)2-6(4-20)22-13/h3,5-6,8,13,20-21H,2,4H2,1H3,(H2,14,17)
InChIKey
QWGULRCIMQFTJZ-UHFFFAOYSA-N
Compound name
2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.1284 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13568 170.7
[M+Na]+ 327.11762 181.5
[M-H]- 303.12112 171.7
[M+NH4]+ 322.16222 182.3
[M+K]+ 343.09156 177.4
[M+H-H2O]+ 287.12566 162.3
[M+HCOO]- 349.12660 184.1
[M+CH3COO]- 363.14225 180.7
[M+Na-2H]- 325.10307 172.1
[M]+ 304.12785 172.6
[M]- 304.12895 172.6
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.