CID 1397075

476481-68-2

Structural Information

Molecular Formula
C21H21N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3)CCOC4=CC=CC=C4
InChI
InChI=1S/C21H21N5O3/c1-25-18-17(19(27)24-21(25)28)26(12-13-29-16-10-6-3-7-11-16)20(23-18)22-14-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,22,23)(H,24,27,28)
InChIKey
UEEOALSRRKHBJM-UHFFFAOYSA-N
Compound name
8-(benzylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.16443 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17171 192.9
[M+Na]+ 414.15365 202.9
[M-H]- 390.15715 198.3
[M+NH4]+ 409.19825 200.4
[M+K]+ 430.12759 195.0
[M+H-H2O]+ 374.16169 180.9
[M+HCOO]- 436.16263 212.7
[M+CH3COO]- 450.17828 202.1
[M+Na-2H]- 412.13910 197.3
[M]+ 391.16388 196.6
[M]- 391.16498 196.6
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.