CID 16074125

2-[(z)-4-(6-aminopurin-9-yl)but-2-enyl]isoindoline-1,3-dione

Structural Information

Molecular Formula
C17H14N6O2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C/C=C\CN3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C17H14N6O2/c18-14-13-15(20-9-19-14)22(10-21-13)7-3-4-8-23-16(24)11-5-1-2-6-12(11)17(23)25/h1-6,9-10H,7-8H2,(H2,18,19,20)/b4-3-
InChIKey
GRBVBNMYJQBFAJ-ARJAWSKDSA-N
Compound name
2-[(Z)-4-(6-aminopurin-9-yl)but-2-enyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.11783 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12511 179.3
[M+Na]+ 357.10705 191.1
[M-H]- 333.11055 182.6
[M+NH4]+ 352.15165 191.5
[M+K]+ 373.08099 183.9
[M+H-H2O]+ 317.11509 169.1
[M+HCOO]- 379.11603 198.2
[M+CH3COO]- 393.13168 189.7
[M+Na-2H]- 355.09250 181.3
[M]+ 334.11728 182.1
[M]- 334.11838 182.1
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.