CID 3041627

Ml 1033

Structural Information

Molecular Formula
C17H17FN4O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOC(=O)COC3=CC=C(C=C3)F
InChI
InChI=1S/C17H17FN4O5/c1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)7-8-26-13(23)9-27-12-5-3-11(18)4-6-12/h3-6,10H,7-9H2,1-2H3
InChIKey
QDKQDHTVYWEOGM-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-fluorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.1183 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.12558 184.2
[M+Na]+ 399.10752 196.7
[M-H]- 375.11102 187.1
[M+NH4]+ 394.15212 194.0
[M+K]+ 415.08146 192.0
[M+H-H2O]+ 359.11556 173.2
[M+HCOO]- 421.11650 203.2
[M+CH3COO]- 435.13215 217.6
[M+Na-2H]- 397.09297 185.9
[M]+ 376.11775 192.7
[M]- 376.11885 192.7
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.