CID 3922154

476481-49-9

Structural Information

Molecular Formula
C18H23N5O5
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(CCO)CCO)CCOC3=CC=CC=C3
InChI
InChI=1S/C18H23N5O5/c1-21-15-14(16(26)20-18(21)27)23(9-12-28-13-5-3-2-4-6-13)17(19-15)22(7-10-24)8-11-25/h2-6,24-25H,7-12H2,1H3,(H,20,26,27)
InChIKey
OUMUXBTWZQODMN-UHFFFAOYSA-N
Compound name
8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.16992 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.17720 191.3
[M+Na]+ 412.15914 202.9
[M+NH4]+ 407.20374 194.0
[M+K]+ 428.13308 200.5
[M-H]- 388.16264 190.8
[M+Na-2H]- 410.14459 194.8
[M]+ 389.16937 192.3
[M]- 389.17047 192.3
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.