PubChemLite - Schembl12167782 (C31H28N2O5)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(=CC=C2)OC3=CC=C(C=C3)NC(=O)COC4=CC=CC=C4)N(C1)C(=O)COC5=CC=CC=C5

InChI

InChI=1S/C31H28N2O5/c34-29(21-36-25-11-3-1-4-12-25)32-24-16-18-27(19-17-24)38-28-15-7-9-23-10-8-20-33(31(23)28)30(35)22-37-26-13-5-2-6-14-26/h1-7,9,11-19H,8,10,20-22H2,(H,32,34)

InChIKey

QWCZKQOTAKQAQQ-UHFFFAOYSA-N

Compound name

2-phenoxy-N-[4-[[1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinolin-8-yl]oxy]phenyl]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]+	509.20711	221.8
[M+Na]+	531.18905	222.8
[M-H]-	507.19255	231.5
[M+NH4]+	526.23365	224.8
[M+K]+	547.16299	217.9
[M+H-H2O]+	491.19709	207.4
[M+HCOO]-	553.19803	237.6
[M+CH3COO]-	567.21368	227.0
[M+Na-2H]-	529.17450	223.3
[M]+	508.19928	221.2
[M]-	508.20038	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.20711

221.8

[M+Na]+

531.18905

222.8

[M-H]-

507.19255

231.5

[M+NH4]+

526.23365

224.8

[M+K]+

547.16299

217.9

[M+H-H2O]+

491.19709

207.4

[M+HCOO]-

553.19803

237.6

[M+CH3COO]-

567.21368

227.0

[M+Na-2H]-

529.17450

223.3

[M]+

508.19928

221.2

[M]-

508.20038

221.2

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

Schembl12167782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe