PubChemLite - Carbanilic acid, diester with 2,2'-((2-butoxy-3-methoxyphenethyl)nitrilo)diethanol, hydrochloride (C31H39N3O6)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C31H39N3O6/c1-3-4-22-38-29-25(12-11-17-28(29)37-2)18-19-34(20-23-39-30(35)32-26-13-7-5-8-14-26)21-24-40-31(36)33-27-15-9-6-10-16-27/h5-17H,3-4,18-24H2,1-2H3,(H,32,35)(H,33,36)

InChIKey

ZORIBBJMCCNNEX-UHFFFAOYSA-N

Compound name

2-[2-(2-butoxy-3-methoxyphenyl)ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]ethyl N-phenylcarbamate

Related CIDs

2D Structure

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]+	550.29118	235.8
[M+Na]+	572.27312	234.1
[M-H]-	548.27662	244.2
[M+NH4]+	567.31772	238.6
[M+K]+	588.24706	232.2
[M+H-H2O]+	532.28116	222.2
[M+HCOO]-	594.28210	258.2
[M+CH3COO]-	608.29775	258.6
[M+Na-2H]-	570.25857	235.0
[M]+	549.28335	242.8
[M]-	549.28445	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.29118

235.8

[M+Na]+

572.27312

234.1

[M-H]-

548.27662

244.2

[M+NH4]+

567.31772

238.6

[M+K]+

588.24706

232.2

[M+H-H2O]+

532.28116

222.2

[M+HCOO]-

594.28210

258.2

[M+CH3COO]-

608.29775

258.6

[M+Na-2H]-

570.25857

235.0

[M]+

549.28335

242.8

[M]-

549.28445

242.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Carbanilic acid, diester with 2,2'-((2-butoxy-3-methoxyphenethyl)nitrilo)diethanol, hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe