PubChemLite - 1-piperazineacetamide, n-(1-methylethyl)-4-((1-(3-(4-methylphenyl)-3-oxopropyl)-1h-benzimidazol-2-yl)methyl)-, (z)-2-butenedioate (1:2) (C27H35N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)CCN2C3=CC=CC=C3N=C2CN4CCN(CC4)CC(=O)NC(C)C

InChI

InChI=1S/C27H35N5O2/c1-20(2)28-27(34)19-31-16-14-30(15-17-31)18-26-29-23-6-4-5-7-24(23)32(26)13-12-25(33)22-10-8-21(3)9-11-22/h4-11,20H,12-19H2,1-3H3,(H,28,34)

InChIKey

GGRWCBAXEGASLW-UHFFFAOYSA-N

Compound name

2-[4-[[1-[3-(4-methylphenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide

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]+	462.28636	216.3
[M+Na]+	484.26830	219.3
[M-H]-	460.27180	220.6
[M+NH4]+	479.31290	220.8
[M+K]+	500.24224	212.8
[M+H-H2O]+	444.27634	203.4
[M+HCOO]-	506.27728	228.3
[M+CH3COO]-	520.29293	239.5
[M+Na-2H]-	482.25375	212.7
[M]+	461.27853	216.0
[M]-	461.27963	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.28636

216.3

[M+Na]+

484.26830

219.3

[M-H]-

460.27180

220.6

[M+NH4]+

479.31290

220.8

[M+K]+

500.24224

212.8

[M+H-H2O]+

444.27634

203.4

[M+HCOO]-

506.27728

228.3

[M+CH3COO]-

520.29293

239.5

[M+Na-2H]-

482.25375

212.7

[M]+

461.27853

216.0

[M]-

461.27963

216.0

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

1-piperazineacetamide, n-(1-methylethyl)-4-((1-(3-(4-methylphenyl)-3-oxopropyl)-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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