CID 57757

100311-26-0

Structural Information

Molecular Formula

C₁₈H₂₈N₂O₃

SMILES

CCCCNC1=CC=C(C=C1)C(=O)OCC(CN2CCCC2)O

InChI

InChI=1S/C18H28N2O3/c1-2-3-10-19-16-8-6-15(7-9-16)18(22)23-14-17(21)13-20-11-4-5-12-20/h6-9,17,19,21H,2-5,10-14H2,1H3

InChIKey

LCHSCNBFCYWZDI-UHFFFAOYSA-N

Compound name

(2-hydroxy-3-pyrrolidin-1-ylpropyl) 4-(butylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 320.21 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	321.217276	179.5
[M+Na]+	343.199218	181.2
[M-H]-	319.202724	182.0
[M+NH4]+	338.243823	192.6
[M+K]+	359.173158	178.1
[M+H-H2O]+	303.207260	170.7
[M+HCOO]-	365.208201	197.4
[M+CH3COO]-	379.223851	207.1
[M+Na-2H]-	341.184666	178.0
[M]+	320.20945142	178.4
[M]-	320.21054858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.