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]+ 406.233656 197.8
[M+Na]+ 428.215598 201.4
[M-H]- 404.219104 204.1
[M+NH4]+ 423.260203 208.0
[M+K]+ 444.189538 200.4
[M+H-H2O]+ 388.223640 188.5
[M+HCOO]- 450.224581 216.3
[M+CH3COO]- 464.240231 229.2
[M+Na-2H]- 426.201046 197.7
[M]+ 405.22583142 202.3
[M]- 405.22692858 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.