CID 3044346

Brn 1197166

Structural Information

Molecular Formula
C26H27ClN4O5
SMILES
CC(C)(C(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H27ClN4O5/c1-26(2,36-20-11-7-18(8-12-20)15-17-5-9-19(27)10-6-17)24(33)35-14-13-31-16-28-22-21(31)23(32)30(4)25(34)29(22)3/h5-12,16H,13-15H2,1-4H3
InChIKey
MNVKFWCPYQDOKH-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.167 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.17428 224.1
[M+Na]+ 533.15622 235.0
[M-H]- 509.15972 231.0
[M+NH4]+ 528.20082 228.8
[M+K]+ 549.13016 228.4
[M+H-H2O]+ 493.16426 212.3
[M+HCOO]- 555.16520 235.6
[M+CH3COO]- 569.18085 242.1
[M+Na-2H]- 531.14167 223.9
[M]+ 510.16645 235.6
[M]- 510.16755 235.6
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.