CID 3830600

476479-88-6

Structural Information

Molecular Formula
C20H27N5O5
SMILES
CC1=CC=CC=C1OCC(CN2C3=C(N=C2NCCCOC)N(C(=O)NC3=O)C)O
InChI
InChI=1S/C20H27N5O5/c1-13-7-4-5-8-15(13)30-12-14(26)11-25-16-17(24(2)20(28)23-18(16)27)22-19(25)21-9-6-10-29-3/h4-5,7-8,14,26H,6,9-12H2,1-3H3,(H,21,22)(H,23,27,28)
InChIKey
VHAYYWDVAURVRW-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

417.20123 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.20851 199.2
[M+Na]+ 440.19045 207.9
[M-H]- 416.19395 200.3
[M+NH4]+ 435.23505 205.6
[M+K]+ 456.16439 202.4
[M+H-H2O]+ 400.19849 188.8
[M+HCOO]- 462.19943 216.1
[M+CH3COO]- 476.21508 225.9
[M+Na-2H]- 438.17590 200.1
[M]+ 417.20068 206.2
[M]- 417.20178 206.2
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

No patent data available for this compound.