PubChemLite - Chembl319622 (C35H41N5O4)

Structural Information

Molecular Formula

SMILES

CCC1=NC2=CC=CC=C2N1CC(CCN3CCC(CC3)N(CC=C)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C35H41N5O4/c1-3-21-38(35(41)44-26-27-14-16-31(17-15-27)40(42)43)30-19-23-37(24-20-30)22-18-29(28-10-6-5-7-11-28)25-39-33-13-9-8-12-32(33)36-34(39)4-2/h3,5-17,29-30H,1,4,18-26H2,2H3

InChIKey

GJIXUOZRDMDHKV-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[4-(2-ethylbenzimidazol-1-yl)-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]+	596.32314	246.5
[M+Na]+	618.30508	243.8
[M-H]-	594.30858	255.0
[M+NH4]+	613.34968	245.0
[M+K]+	634.27902	233.6
[M+H-H2O]+	578.31312	235.5
[M+HCOO]-	640.31406	259.9
[M+CH3COO]-	654.32971	258.1
[M+Na-2H]-	616.29053	244.6
[M]+	595.31531	244.8
[M]-	595.31641	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.32314

246.5

[M+Na]+

618.30508

243.8

[M-H]-

594.30858

255.0

[M+NH4]+

613.34968

245.0

[M+K]+

634.27902

233.6

[M+H-H2O]+

578.31312

235.5

[M+HCOO]-

640.31406

259.9

[M+CH3COO]-

654.32971

258.1

[M+Na-2H]-

616.29053

244.6

[M]+

595.31531

244.8

[M]-

595.31641

244.8

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

Chembl319622

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe