CID 491713

5'-deoxytriciribine

Structural Information

Molecular Formula
C13H16N6O3
SMILES
CC1C(C(C(O1)N2C=C3C4=C2N=CN=C4N(N=C3N)C)O)O
InChI
InChI=1S/C13H16N6O3/c1-5-8(20)9(21)13(22-5)19-3-6-7-11(15-4-16-12(7)19)18(2)17-10(6)14/h3-5,8-9,13,20-21H,1-2H3,(H2,14,17)
InChIKey
YTKZASZUFAJINQ-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-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.1284 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13568 172.8
[M+Na]+ 327.11762 184.5
[M-H]- 303.12112 174.1
[M+NH4]+ 322.16222 184.6
[M+K]+ 343.09156 180.2
[M+H-H2O]+ 287.12566 164.7
[M+HCOO]- 349.12660 186.0
[M+CH3COO]- 363.14225 182.9
[M+Na-2H]- 325.10307 173.3
[M]+ 304.12785 175.0
[M]- 304.12895 175.0
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.