PubChemLite - 1-piperazineacetamide, 4-((1-(3-(3-methoxyphenyl)-3-oxopropyl)-1h-benzimidazol-2-yl)methyl)-n-(1-methylethyl)-, (z)-2-butenedioate (1:2) (C27H35N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1CN(CCN1CC2=NC3=CC=CC=C3N2CCC(=O)C4=CC(=CC=C4)OC)CC(=O)N

InChI

InChI=1S/C27H35N5O3/c1-19(2)24-16-30(17-26(28)34)13-14-31(24)18-27-29-22-9-4-5-10-23(22)32(27)12-11-25(33)20-7-6-8-21(15-20)35-3/h4-10,15,19,24H,11-14,16-18H2,1-3H3,(H2,28,34)

InChIKey

RXIJKAYJMQUDCU-UHFFFAOYSA-N

Compound name

2-[4-[[1-[3-(3-methoxyphenyl)-3-oxopropyl]benzimidazol-2-yl]methyl]-3-propan-2-ylpiperazin-1-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]+	478.28128	219.5
[M+Na]+	500.26322	223.2
[M-H]-	476.26672	223.8
[M+NH4]+	495.30782	223.3
[M+K]+	516.23716	217.2
[M+H-H2O]+	460.27126	207.0
[M+HCOO]-	522.27220	231.1
[M+CH3COO]-	536.28785	243.1
[M+Na-2H]-	498.24867	214.6
[M]+	477.27345	220.3
[M]-	477.27455	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.28128

219.5

[M+Na]+

500.26322

223.2

[M-H]-

476.26672

223.8

[M+NH4]+

495.30782

223.3

[M+K]+

516.23716

217.2

[M+H-H2O]+

460.27126

207.0

[M+HCOO]-

522.27220

231.1

[M+CH3COO]-

536.28785

243.1

[M+Na-2H]-

498.24867

214.6

[M]+

477.27345

220.3

[M]-

477.27455

220.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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