PubChemLite - Schembl1649538 (C33H34N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC=NC1=CC=C(C=C1)OCC2=CC=CC(=C2)COC3=CC=C(C=C3)C(C)(C)C4=CC=C(C=C4)O

InChI

InChI=1S/C33H34N2O5/c1-4-38-32(37)35-23-34-28-12-18-31(19-13-28)40-22-25-7-5-6-24(20-25)21-39-30-16-10-27(11-17-30)33(2,3)26-8-14-29(36)15-9-26/h5-20,23,36H,4,21-22H2,1-3H3,(H,34,35,37)

InChIKey

FIOJYYAEABAILP-UHFFFAOYSA-N

Compound name

ethyl N-[[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]iminomethyl]carbamate

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]+	539.25405	234.8
[M+Na]+	561.23599	236.7
[M-H]-	537.23949	246.0
[M+NH4]+	556.28059	237.9
[M+K]+	577.20993	232.2
[M+H-H2O]+	521.24403	221.4
[M+HCOO]-	583.24497	255.1
[M+CH3COO]-	597.26062	253.1
[M+Na-2H]-	559.22144	235.9
[M]+	538.24622	238.6
[M]-	538.24732	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.25405

234.8

[M+Na]+

561.23599

236.7

[M-H]-

537.23949

246.0

[M+NH4]+

556.28059

237.9

[M+K]+

577.20993

232.2

[M+H-H2O]+

521.24403

221.4

[M+HCOO]-

583.24497

255.1

[M+CH3COO]-

597.26062

253.1

[M+Na-2H]-

559.22144

235.9

[M]+

538.24622

238.6

[M]-

538.24732

238.6

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

Schembl1649538

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe