CID 16074130

1h-isoindole-1,3(2h)-dione, 2-[[3-[(6-amino-9h-purin-9-yl)methyl]oxiranyl]methyl]-

Structural Information

Molecular Formula
C17H14N6O3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3C(O3)CN4C=NC5=C(N=CN=C54)N
InChI
InChI=1S/C17H14N6O3/c18-14-13-15(20-7-19-14)22(8-21-13)5-11-12(26-11)6-23-16(24)9-3-1-2-4-10(9)17(23)25/h1-4,7-8,11-12H,5-6H2,(H2,18,19,20)
InChIKey
LKVCAJVGWQQEPQ-UHFFFAOYSA-N
Compound name
2-[[3-[(6-aminopurin-9-yl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.11273 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12001 193.6
[M+Na]+ 373.10195 207.7
[M-H]- 349.10545 200.8
[M+NH4]+ 368.14655 199.3
[M+K]+ 389.07589 199.7
[M+H-H2O]+ 333.10999 184.5
[M+HCOO]- 395.11093 211.3
[M+CH3COO]- 409.12658 203.4
[M+Na-2H]- 371.08740 193.8
[M]+ 350.11218 200.0
[M]- 350.11328 200.0
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.