PubChemLite - .beta.-alanine, n-[4-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]methyl-1-piperidinyl]carbonyl- ,ethyl ester (C30H39N5O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCNC(=O)N1CCC(CC1)CNC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C30H39N5O5/c1-2-40-27(36)10-14-31-30(38)34-15-11-21(12-16-34)19-32-29(37)22-8-9-26-25(18-22)33-28(23-13-17-39-20-23)35(26)24-6-4-3-5-7-24/h8-9,13,17-18,20-21,24H,2-7,10-12,14-16,19H2,1H3,(H,31,38)(H,32,37)

InChIKey

LNJSHWRLHNFMBL-UHFFFAOYSA-N

Compound name

ethyl 3-[[4-[[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]methyl]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]+	550.30238	228.7
[M+Na]+	572.28432	227.2
[M-H]-	548.28782	237.5
[M+NH4]+	567.32892	230.3
[M+K]+	588.25826	224.2
[M+H-H2O]+	532.29236	216.8
[M+HCOO]-	594.29330	239.8
[M+CH3COO]-	608.30895	252.3
[M+Na-2H]-	570.26977	222.4
[M]+	549.29455	226.4
[M]-	549.29565	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.30238

228.7

[M+Na]+

572.28432

227.2

[M-H]-

548.28782

237.5

[M+NH4]+

567.32892

230.3

[M+K]+

588.25826

224.2

[M+H-H2O]+

532.29236

216.8

[M+HCOO]-

594.29330

239.8

[M+CH3COO]-

608.30895

252.3

[M+Na-2H]-

570.26977

222.4

[M]+

549.29455

226.4

[M]-

549.29565

226.4

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

.beta.-alanine, n-[4-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]methyl-1-piperidinyl]carbonyl- ,ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe