PubChemLite - Schembl12167794 (C28H22N2O6)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)C(=O)NC3=CC=C(C=C3)OC4=CC=C(C=C4)NC(=O)COC5=CC=CC=C5

InChI

InChI=1S/C28H22N2O6/c31-27(17-33-22-4-2-1-3-5-22)29-20-7-11-23(12-8-20)36-24-13-9-21(10-14-24)30-28(32)19-6-15-25-26(16-19)35-18-34-25/h1-16H,17-18H2,(H,29,31)(H,30,32)

InChIKey

NVWLCOJYEGGCAD-UHFFFAOYSA-N

Compound name

N-[4-[4-[(2-phenoxyacetyl)amino]phenoxy]phenyl]-1,3-benzodioxole-5-carboxamide

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]+	483.15508	212.4
[M+Na]+	505.13702	215.5
[M-H]-	481.14052	226.5
[M+NH4]+	500.18162	217.4
[M+K]+	521.11096	214.2
[M+H-H2O]+	465.14506	201.3
[M+HCOO]-	527.14600	232.6
[M+CH3COO]-	541.16165	220.4
[M+Na-2H]-	503.12247	215.2
[M]+	482.14725	215.4
[M]-	482.14835	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.15508

212.4

[M+Na]+

505.13702

215.5

[M-H]-

481.14052

226.5

[M+NH4]+

500.18162

217.4

[M+K]+

521.11096

214.2

[M+H-H2O]+

465.14506

201.3

[M+HCOO]-

527.14600

232.6

[M+CH3COO]-

541.16165

220.4

[M+Na-2H]-

503.12247

215.2

[M]+

482.14725

215.4

[M]-

482.14835

215.4

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

Schembl12167794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe