CID 3044351

Sgd 85-74

Structural Information

Molecular Formula
C24H23ClN4O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOC(=O)COC3=CC=C(C=C3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H23ClN4O5/c1-27-22-21(23(31)28(2)24(27)32)29(15-26-22)11-12-33-20(30)14-34-19-9-5-17(6-10-19)13-16-3-7-18(25)8-4-16/h3-10,15H,11-14H2,1-2H3
InChIKey
LTGUGXOHPIUKJQ-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.1357 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.14298 213.8
[M+Na]+ 505.12492 225.4
[M-H]- 481.12842 220.6
[M+NH4]+ 500.16952 219.6
[M+K]+ 521.09886 218.4
[M+H-H2O]+ 465.13296 201.6
[M+HCOO]- 527.13390 227.6
[M+CH3COO]- 541.14955 236.0
[M+Na-2H]- 503.11037 213.3
[M]+ 482.13515 225.1
[M]- 482.13625 225.1
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.