PubChemLite - Amelubant (C33H34N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC(=N)C1=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)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)

InChIKey

SBVYURPQULDJTI-UHFFFAOYSA-N

Compound name

ethyl N-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidoyl]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	233.4
[M+Na]+	561.23599	234.5
[M-H]-	537.23949	243.4
[M+NH4]+	556.28059	235.8
[M+K]+	577.20993	230.1
[M+H-H2O]+	521.24403	220.7
[M+HCOO]-	583.24497	251.4
[M+CH3COO]-	597.26062	252.0
[M+Na-2H]-	559.22144	233.3
[M]+	538.24622	235.1
[M]-	538.24732	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.25405

233.4

[M+Na]+

561.23599

234.5

[M-H]-

537.23949

243.4

[M+NH4]+

556.28059

235.8

[M+K]+

577.20993

230.1

[M+H-H2O]+

521.24403

220.7

[M+HCOO]-

583.24497

251.4

[M+CH3COO]-

597.26062

252.0

[M+Na-2H]-

559.22144

233.3

[M]+

538.24622

235.1

[M]-

538.24732

235.1

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

Amelubant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe