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

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCNC(=O)NC1CCCC(C1)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C30H39N5O5/c1-2-40-27(36)13-15-31-30(38)33-23-8-6-7-22(18-23)32-29(37)20-11-12-26-25(17-20)34-28(21-14-16-39-19-21)35(26)24-9-4-3-5-10-24/h11-12,14,16-17,19,22-24H,2-10,13,15,18H2,1H3,(H,32,37)(H2,31,33,38)

InChIKey

MSFMCAOYSVFCFY-UHFFFAOYSA-N

Compound name

ethyl 3-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexyl]carbamoylamino]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	226.4
[M+Na]+	572.28432	224.0
[M-H]-	548.28782	236.4
[M+NH4]+	567.32892	229.1
[M+K]+	588.25826	221.6
[M+H-H2O]+	532.29236	215.2
[M+HCOO]-	594.29330	239.9
[M+CH3COO]-	608.30895	255.1
[M+Na-2H]-	570.26977	221.4
[M]+	549.29455	223.2
[M]-	549.29565	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.30238

226.4

[M+Na]+

572.28432

224.0

[M-H]-

548.28782

236.4

[M+NH4]+

567.32892

229.1

[M+K]+

588.25826

221.6

[M+H-H2O]+

532.29236

215.2

[M+HCOO]-

594.29330

239.9

[M+CH3COO]-

608.30895

255.1

[M+Na-2H]-

570.26977

221.4

[M]+

549.29455

223.2

[M]-

549.29565

223.2

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]cyclohexyl]amino]carbonyl-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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