PubChemLite - 27467-05-6 (C28H33N3O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C28H33N3O6/c1-34-25-15-9-10-22(26(25)35-2)16-17-31(18-20-36-27(32)29-23-11-5-3-6-12-23)19-21-37-28(33)30-24-13-7-4-8-14-24/h3-15H,16-21H2,1-2H3,(H,29,32)(H,30,33)

InChIKey

YSMJWNFGMQIILG-UHFFFAOYSA-N

Compound name

2-[2-(2,3-dimethoxyphenyl)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]+	508.24422	223.1
[M+Na]+	530.22616	222.8
[M-H]-	506.22966	232.2
[M+NH4]+	525.27076	227.7
[M+K]+	546.20010	221.5
[M+H-H2O]+	490.23420	210.1
[M+HCOO]-	552.23514	246.6
[M+CH3COO]-	566.25079	250.2
[M+Na-2H]-	528.21161	223.8
[M]+	507.23639	229.2
[M]-	507.23749	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.24422

223.1

[M+Na]+

530.22616

222.8

[M-H]-

506.22966

232.2

[M+NH4]+

525.27076

227.7

[M+K]+

546.20010

221.5

[M+H-H2O]+

490.23420

210.1

[M+HCOO]-

552.23514

246.6

[M+CH3COO]-

566.25079

250.2

[M+Na-2H]-

528.21161

223.8

[M]+

507.23639

229.2

[M]-

507.23749

229.2

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

27467-05-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe