CID 68887

Pirepolol

Structural Information

Molecular Formula
C21H32N4O5
SMILES
CCCCOC1=CC=C(C=C1)OCC(CNCCNC2=CC(=O)N(C(=O)N2C)C)O
InChI
InChI=1S/C21H32N4O5/c1-4-5-12-29-17-6-8-18(9-7-17)30-15-16(26)14-22-10-11-23-19-13-20(27)25(3)21(28)24(19)2/h6-9,13,16,22-23,26H,4-5,10-12,14-15H2,1-3H3
InChIKey
BAPQHWDWPMIUKD-UHFFFAOYSA-N
Compound name
6-[2-[[3-(4-butoxyphenoxy)-2-hydroxypropyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

420.23727 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.24455 201.4
[M+Na]+ 443.22649 206.5
[M-H]- 419.22999 203.9
[M+NH4]+ 438.27109 207.7
[M+K]+ 459.20043 202.6
[M+H-H2O]+ 403.23453 190.3
[M+HCOO]- 465.23547 221.4
[M+CH3COO]- 479.25112 232.2
[M+Na-2H]- 441.21194 201.9
[M]+ 420.23672 207.5
[M]- 420.23782 207.5
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.