PubChemLite - Schembl12167976 (C31H30N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COCC(=O)NCC2=CC(=CC=C2)OC3=CC=C(C=C3)NC(=O)COCC4=CC=CC=C4

InChI

InChI=1S/C31H30N2O5/c34-30(22-36-20-24-8-3-1-4-9-24)32-19-26-12-7-13-29(18-26)38-28-16-14-27(15-17-28)33-31(35)23-37-21-25-10-5-2-6-11-25/h1-18H,19-23H2,(H,32,34)(H,33,35)

InChIKey

PPDVYWHNSWICFU-UHFFFAOYSA-N

Compound name

2-phenylmethoxy-N-[[3-[4-[(2-phenylmethoxyacetyl)amino]phenoxy]phenyl]methyl]acetamide

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]+	511.22276	224.0
[M+Na]+	533.20470	224.3
[M-H]-	509.20820	234.4
[M+NH4]+	528.24930	227.3
[M+K]+	549.17864	219.6
[M+H-H2O]+	493.21274	210.3
[M+HCOO]-	555.21368	245.6
[M+CH3COO]-	569.22933	245.8
[M+Na-2H]-	531.19015	225.5
[M]+	510.21493	226.2
[M]-	510.21603	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.22276

224.0

[M+Na]+

533.20470

224.3

[M-H]-

509.20820

234.4

[M+NH4]+

528.24930

227.3

[M+K]+

549.17864

219.6

[M+H-H2O]+

493.21274

210.3

[M+HCOO]-

555.21368

245.6

[M+CH3COO]-

569.22933

245.8

[M+Na-2H]-

531.19015

225.5

[M]+

510.21493

226.2

[M]-

510.21603

226.2

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

Schembl12167976

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe