CID 38596

Piprofurol

Structural Information

Molecular Formula
C26H33NO6
SMILES
COC1=C(C(=C(C2=C1C=CO2)OC)OCCN3CCCCC3)C(CCC4=CC=C(C=C4)O)O
InChI
InChI=1S/C26H33NO6/c1-30-23-20-12-16-32-24(20)26(31-2)25(33-17-15-27-13-4-3-5-14-27)22(23)21(29)11-8-18-6-9-19(28)10-7-18/h6-7,9-10,12,16,21,28-29H,3-5,8,11,13-15,17H2,1-2H3
InChIKey
LIAPJIQUUKLLDZ-UHFFFAOYSA-N
Compound name
4-[3-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-hydroxypropyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

455.23077 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.23805 210.4
[M+Na]+ 478.21999 214.3
[M-H]- 454.22349 217.1
[M+NH4]+ 473.26459 217.2
[M+K]+ 494.19393 211.2
[M+H-H2O]+ 438.22803 200.3
[M+HCOO]- 500.22897 224.1
[M+CH3COO]- 514.24462 229.4
[M+Na-2H]- 476.20544 208.2
[M]+ 455.23022 214.7
[M]- 455.23132 214.7
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

patents stripe