CID 5697

Xanthine amine congener

Structural Information

Molecular Formula
C21H28N6O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NCCN
InChI
InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
InChIKey
FIQGIOAELHTLHM-UHFFFAOYSA-N
Compound name
N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

109
References

347
Patents

428.2172 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.22448 204.0
[M+Na]+ 451.20642 214.9
[M+NH4]+ 446.25102 206.2
[M+K]+ 467.18036 211.6
[M-H]- 427.20992 204.3
[M+Na-2H]- 449.19187 206.7
[M]+ 428.21665 205.1
[M]- 428.21775 205.1
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

patents stripe