CID 3041625

54504-75-5

Structural Information

Molecular Formula
C18H19ClN4O5
SMILES
CC(C(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H19ClN4O5/c1-11(28-13-6-4-12(19)5-7-13)17(25)27-9-8-23-10-20-15-14(23)16(24)22(3)18(26)21(15)2/h4-7,10-11H,8-9H2,1-3H3
InChIKey
DJYSFEOIXLHCFO-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1044 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11168 190.5
[M+Na]+ 429.09362 205.5
[M+NH4]+ 424.13822 194.4
[M+K]+ 445.06756 201.9
[M-H]- 405.09712 190.6
[M+Na-2H]- 427.07907 195.1
[M]+ 406.10385 192.7
[M]- 406.10495 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.