PubChemLite - 1-piperazineacetamide, n,n-bis(1-methylethyl)-4-((1-(3-oxo-3-phenylpropyl)-1h-benzimidazol-2-yl)methyl)-, (z)-2-butenedioate (1:2) (C29H39N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)N(C(C)C)C(=O)CN1CCN(CC1)CC2=NC3=CC=CC=C3N2CCC(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H39N5O2/c1-22(2)34(23(3)4)29(36)21-32-18-16-31(17-19-32)20-28-30-25-12-8-9-13-26(25)33(28)15-14-27(35)24-10-6-5-7-11-24/h5-13,22-23H,14-21H2,1-4H3

InChIKey

UIQOCAJPEPPEEC-UHFFFAOYSA-N

Compound name

2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-N,N-di(propan-2-yl)acetamide

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]+	490.31764	222.7
[M+Na]+	512.29958	223.7
[M-H]-	488.30308	227.8
[M+NH4]+	507.34418	226.3
[M+K]+	528.27352	218.7
[M+H-H2O]+	472.30762	209.5
[M+HCOO]-	534.30856	233.6
[M+CH3COO]-	548.32421	247.7
[M+Na-2H]-	510.28503	217.5
[M]+	489.30981	223.4
[M]-	489.31091	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.31764

222.7

[M+Na]+

512.29958

223.7

[M-H]-

488.30308

227.8

[M+NH4]+

507.34418

226.3

[M+K]+

528.27352

218.7

[M+H-H2O]+

472.30762

209.5

[M+HCOO]-

534.30856

233.6

[M+CH3COO]-

548.32421

247.7

[M+Na-2H]-

510.28503

217.5

[M]+

489.30981

223.4

[M]-

489.31091

223.4

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

1-piperazineacetamide, n,n-bis(1-methylethyl)-4-((1-(3-oxo-3-phenylpropyl)-1h-benzimidazol-2-yl)methyl)-, (z)-2-butenedioate (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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