PubChemLite - 27467-06-7 (C29H35N3O6)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C29H35N3O6/c1-3-36-27-23(11-10-16-26(27)35-2)17-18-32(19-21-37-28(33)30-24-12-6-4-7-13-24)20-22-38-29(34)31-25-14-8-5-9-15-25/h4-16H,3,17-22H2,1-2H3,(H,30,33)(H,31,34)

InChIKey

WVDKKOXPWGDNBK-UHFFFAOYSA-N

Compound name

2-[2-(2-ethoxy-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]+	522.25984	227.3
[M+Na]+	544.24178	226.6
[M-H]-	520.24528	236.2
[M+NH4]+	539.28638	231.4
[M+K]+	560.21572	225.1
[M+H-H2O]+	504.24982	214.1
[M+HCOO]-	566.25076	250.5
[M+CH3COO]-	580.26641	253.0
[M+Na-2H]-	542.22723	227.5
[M]+	521.25201	233.7
[M]-	521.25311	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.25984

227.3

[M+Na]+

544.24178

226.6

[M-H]-

520.24528

236.2

[M+NH4]+

539.28638

231.4

[M+K]+

560.21572

225.1

[M+H-H2O]+

504.24982

214.1

[M+HCOO]-

566.25076

250.5

[M+CH3COO]-

580.26641

253.0

[M+Na-2H]-

542.22723

227.5

[M]+

521.25201

233.7

[M]-

521.25311

233.7

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

27467-06-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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