PubChemLite - Eldacimibe (C39H58N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCN(CC1=CC=C(C=C1)CC(C)(C)C)C(=C2C(=O)OC(OC2=O)(C)C)NC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C39H58N2O5/c1-13-14-15-16-21-41(25-27-19-17-26(18-20-27)24-36(2,3)4)33(31-34(43)45-39(11,12)46-35(31)44)40-28-22-29(37(5,6)7)32(42)30(23-28)38(8,9)10/h17-20,22-23,40,42H,13-16,21,24-25H2,1-12H3

InChIKey

HGLFNRGXRCKGSW-UHFFFAOYSA-N

Compound name

5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-hexylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

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]+	635.44188	260.3
[M+Na]+	657.42382	260.8
[M-H]-	633.42732	269.2
[M+NH4]+	652.46842	260.9
[M+K]+	673.39776	260.7
[M+H-H2O]+	617.43186	251.3
[M+HCOO]-	679.43280	268.0
[M+CH3COO]-	693.44845	280.4
[M+Na-2H]-	655.40927	257.6
[M]+	634.43405	266.1
[M]-	634.43515	266.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.44188

260.3

[M+Na]+

657.42382

260.8

[M-H]-

633.42732

269.2

[M+NH4]+

652.46842

260.9

[M+K]+

673.39776

260.7

[M+H-H2O]+

617.43186

251.3

[M+HCOO]-

679.43280

268.0

[M+CH3COO]-

693.44845

280.4

[M+Na-2H]-

655.40927

257.6

[M]+

634.43405

266.1

[M]-

634.43515

266.1

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

Eldacimibe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe