CID 3943202

476479-90-0

Structural Information

Molecular Formula
C21H29N5O5
SMILES
CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2NCCCOC)N(C(=O)NC3=O)C)O
InChI
InChI=1S/C21H29N5O5/c1-4-14-6-8-16(9-7-14)31-13-15(27)12-26-17-18(25(2)21(29)24-19(17)28)23-20(26)22-10-5-11-30-3/h6-9,15,27H,4-5,10-13H2,1-3H3,(H,22,23)(H,24,28,29)
InChIKey
PAPBCVLUDJGDAX-UHFFFAOYSA-N
Compound name
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.21686 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.22414 203.4
[M+Na]+ 454.20608 211.7
[M-H]- 430.20958 204.4
[M+NH4]+ 449.25068 209.3
[M+K]+ 470.18002 206.0
[M+H-H2O]+ 414.21412 192.9
[M+HCOO]- 476.21506 219.9
[M+CH3COO]- 490.23071 228.8
[M+Na-2H]- 452.19153 203.8
[M]+ 431.21631 210.7
[M]- 431.21741 210.7
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.