CID 3051523

67466-27-7

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]+ 405.23838 199.8
[M+Na]+ 427.22032 203.5
[M-H]- 403.22382 204.5
[M+NH4]+ 422.26492 210.6
[M+K]+ 443.19426 201.5
[M+H-H2O]+ 387.22836 190.1
[M+HCOO]- 449.22930 221.1
[M+CH3COO]- 463.24495 227.1
[M+Na-2H]- 425.20577 197.5
[M]+ 404.23055 208.4
[M]- 404.23165 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.