PubChemLite - Chembl1162504 (C29H47N3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@@H]2CN=C3N2C[C@@H](N3CCC45CC6CC(C4)CC(C6)C5)C7CCCCC7

InChI

InChI=1S/C29H47N3/c1-3-7-24(8-4-1)26-19-30-28-31(27(20-32(26)28)25-9-5-2-6-10-25)12-11-29-16-21-13-22(17-29)15-23(14-21)18-29/h21-27H,1-20H2/t21?,22?,23?,26-,27+,29?/m0/s1

InChIKey

OHWJHEBEZGFJTG-OUXIBTGWSA-N

Compound name

(3R,6S)-7-[2-(1-adamantyl)ethyl]-3,6-dicyclohexyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole

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]+	438.38426	193.1
[M+Na]+	460.36620	187.1
[M-H]-	436.36970	190.4
[M+NH4]+	455.41080	207.6
[M+K]+	476.34014	179.2
[M+H-H2O]+	420.37424	178.0
[M+HCOO]-	482.37518	185.3
[M+CH3COO]-	496.39083	193.7
[M+Na-2H]-	458.35165	186.6
[M]+	437.37643	181.2
[M]-	437.37753	181.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.38426

193.1

[M+Na]+

460.36620

187.1

[M-H]-

436.36970

190.4

[M+NH4]+

455.41080

207.6

[M+K]+

476.34014

179.2

[M+H-H2O]+

420.37424

178.0

[M+HCOO]-

482.37518

185.3

[M+CH3COO]-

496.39083

193.7

[M+Na-2H]-

458.35165

186.6

[M]+

437.37643

181.2

[M]-

437.37753

181.2

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

Chembl1162504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe