PubChemLite - Chembl105570 (C34H39N5O4)

Structural Information

Molecular Formula

SMILES

CC(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])(CN3C=NC4=CC=CC=C43)C5=CC=CC=C5

InChI

InChI=1S/C34H39N5O4/c1-3-20-38(33(40)43-24-27-13-15-30(16-14-27)39(41)42)29-17-21-36(22-18-29)23-19-34(2,28-9-5-4-6-10-28)25-37-26-35-31-11-7-8-12-32(31)37/h3-16,26,29H,1,17-25H2,2H3

InChIKey

ZEZTUVDVWYRRGY-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl 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]+	582.30751	241.3
[M+Na]+	604.28945	238.9
[M-H]-	580.29295	249.9
[M+NH4]+	599.33405	240.4
[M+K]+	620.26339	229.0
[M+H-H2O]+	564.29749	230.7
[M+HCOO]-	626.29843	254.4
[M+CH3COO]-	640.31408	253.8
[M+Na-2H]-	602.27490	243.2
[M]+	581.29968	239.0
[M]-	581.30078	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.30751

241.3

[M+Na]+

604.28945

238.9

[M-H]-

580.29295

249.9

[M+NH4]+

599.33405

240.4

[M+K]+

620.26339

229.0

[M+H-H2O]+

564.29749

230.7

[M+HCOO]-

626.29843

254.4

[M+CH3COO]-

640.31408

253.8

[M+Na-2H]-

602.27490

243.2

[M]+

581.29968

239.0

[M]-

581.30078

239.0

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

Chembl105570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe