CID 3051523

2-(2-(n-ethyl-n-(4-hydroxybutyl)amino)ethyl)pyrrole 3,4,5-trimethoxybenzoate

Structural Information

Molecular Formula
C22H32N2O5
SMILES
CCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCC2=CC=CN2
InChI
InChI=1S/C22H32N2O5/c1-5-24(13-10-18-9-8-11-23-18)12-6-7-14-29-22(25)17-15-19(26-2)21(28-4)20(16-17)27-3/h8-9,11,15-16,23H,5-7,10,12-14H2,1-4H3
InChIKey
UZYMIYBJQULKDQ-UHFFFAOYSA-N
Compound name
4-[ethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.2311 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.238376 199.8
[M+Na]+ 427.220318 203.5
[M-H]- 403.223824 204.5
[M+NH4]+ 422.264923 210.6
[M+K]+ 443.194258 201.5
[M+H-H2O]+ 387.228360 190.1
[M+HCOO]- 449.229301 221.1
[M+CH3COO]- 463.244951 227.1
[M+Na-2H]- 425.205766 197.5
[M]+ 404.23055142 208.4
[M]- 404.23164858 208.4
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.