CID 3058973

Brn 5164818

Structural Information

Molecular Formula
C21H31N3O5
SMILES
CC(C)NC(=O)NC1=C(C2=C(C(=C1OCCN3CCCCC3)OC)OC=C2)OC
InChI
InChI=1S/C21H31N3O5/c1-14(2)22-21(25)23-16-17(26-3)15-8-12-28-18(15)20(27-4)19(16)29-13-11-24-9-6-5-7-10-24/h8,12,14H,5-7,9-11,13H2,1-4H3,(H2,22,23,25)
InChIKey
PMHBYGCVTWAOPU-UHFFFAOYSA-N
Compound name
1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-propan-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.22638 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.23366 197.8
[M+Na]+ 428.21560 201.4
[M-H]- 404.21910 204.1
[M+NH4]+ 423.26020 208.0
[M+K]+ 444.18954 200.4
[M+H-H2O]+ 388.22364 188.5
[M+HCOO]- 450.22458 216.3
[M+CH3COO]- 464.24023 229.2
[M+Na-2H]- 426.20105 197.7
[M]+ 405.22583 202.3
[M]- 405.22693 202.3
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.