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]+ 351.120006 193.6
[M+Na]+ 373.101948 207.7
[M-H]- 349.105454 200.8
[M+NH4]+ 368.146553 199.3
[M+K]+ 389.075888 199.7
[M+H-H2O]+ 333.109990 184.5
[M+HCOO]- 395.110931 211.3
[M+CH3COO]- 409.126581 203.4
[M+Na-2H]- 371.087396 193.8
[M]+ 350.11218142 200.0
[M]- 350.11327858 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.