PubChemLite - Chembl105659 (C34H40N4O2)

Structural Information

Molecular Formula

SMILES

CC(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=CC=C2)(CN3C=NC4=CC=CC=C43)C5=CC=CC=C5

InChI

InChI=1S/C34H40N4O2/c1-3-21-38(33(39)40-25-28-12-6-4-7-13-28)30-18-22-36(23-19-30)24-20-34(2,29-14-8-5-9-15-29)26-37-27-35-31-16-10-11-17-32(31)37/h3-17,27,30H,1,18-26H2,2H3

InChIKey

BZHHPFLVFONUOE-UHFFFAOYSA-N

Compound name

benzyl N-[1-[4-(benzimidazol-1-yl)-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	537.32238	235.0
[M+Na]+	559.30432	235.1
[M-H]-	535.30782	243.3
[M+NH4]+	554.34892	237.1
[M+K]+	575.27826	227.8
[M+H-H2O]+	519.31236	220.2
[M+HCOO]-	581.31330	247.5
[M+CH3COO]-	595.32895	238.8
[M+Na-2H]-	557.28977	233.8
[M]+	536.31455	234.2
[M]-	536.31565	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.32238

235.0

[M+Na]+

559.30432

235.1

[M-H]-

535.30782

243.3

[M+NH4]+

554.34892

237.1

[M+K]+

575.27826

227.8

[M+H-H2O]+

519.31236

220.2

[M+HCOO]-

581.31330

247.5

[M+CH3COO]-

595.32895

238.8

[M+Na-2H]-

557.28977

233.8

[M]+

536.31455

234.2

[M]-

536.31565

234.2

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

Chembl105659

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe