PubChemLite - .beta.-alanine, n-[3-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]-1-piperidinyl]carbonyl-, ethyl ester (C29H37N5O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCNC(=O)N1CCCC(C1)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C29H37N5O5/c1-2-39-26(35)12-14-30-29(37)33-15-6-7-22(18-33)31-28(36)20-10-11-25-24(17-20)32-27(21-13-16-38-19-21)34(25)23-8-4-3-5-9-23/h10-11,13,16-17,19,22-23H,2-9,12,14-15,18H2,1H3,(H,30,37)(H,31,36)

InChIKey

HANGKOHKCPQSMD-UHFFFAOYSA-N

Compound name

ethyl 3-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-1-carbonyl]amino]propanoate

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]+	536.28678	224.7
[M+Na]+	558.26872	223.6
[M-H]-	534.27222	233.7
[M+NH4]+	553.31332	226.9
[M+K]+	574.24266	220.8
[M+H-H2O]+	518.27676	213.0
[M+HCOO]-	580.27770	236.1
[M+CH3COO]-	594.29335	249.5
[M+Na-2H]-	556.25417	218.8
[M]+	535.27895	222.2
[M]-	535.28005	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.28678

224.7

[M+Na]+

558.26872

223.6

[M-H]-

534.27222

233.7

[M+NH4]+

553.31332

226.9

[M+K]+

574.24266

220.8

[M+H-H2O]+

518.27676

213.0

[M+HCOO]-

580.27770

236.1

[M+CH3COO]-

594.29335

249.5

[M+Na-2H]-

556.25417

218.8

[M]+

535.27895

222.2

[M]-

535.28005

222.2

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

.beta.-alanine, n-[3-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]-1-piperidinyl]carbonyl-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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