CID 513850

Chembl146001

Structural Information

Molecular Formula
C18H18N6O4
SMILES
CC(=O)NC1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COCCO
InChI
InChI=1S/C18H18N6O4/c1-11(26)20-13-4-2-12(3-5-13)14-8-24-17(27)15-16(22-18(24)21-14)23(9-19-15)10-28-7-6-25/h2-5,8-9,25H,6-7,10H2,1H3,(H,20,26)(H,21,22)
InChIKey
YAGLLPDOPGDOSY-UHFFFAOYSA-N
Compound name
N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.13895 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14623 186.6
[M+Na]+ 405.12817 197.6
[M-H]- 381.13167 188.9
[M+NH4]+ 400.17277 195.8
[M+K]+ 421.10211 191.4
[M+H-H2O]+ 365.13621 177.1
[M+HCOO]- 427.13715 204.8
[M+CH3COO]- 441.15280 196.1
[M+Na-2H]- 403.11362 190.0
[M]+ 382.13840 192.8
[M]- 382.13950 192.8
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.