PubChemLite - Chembl1162498 (C27H45N3)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H]1CN2[C@H](CN=C2N1CCC34CC5CC(C3)CC(C5)C4)C6CCCCC6

InChI

InChI=1S/C27H45N3/c1-19(2)10-24-18-30-25(23-6-4-3-5-7-23)17-28-26(30)29(24)9-8-27-14-20-11-21(15-27)13-22(12-20)16-27/h19-25H,3-18H2,1-2H3/t20?,21?,22?,24-,25-,27?/m1/s1

InChIKey

QNKXLYUZSLTESN-VEGPSYRRSA-N

Compound name

(3S,6R)-7-[2-(1-adamantyl)ethyl]-3-cyclohexyl-6-(2-methylpropyl)-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]+	412.36864	196.6
[M+Na]+	434.35058	192.7
[M-H]-	410.35408	192.1
[M+NH4]+	429.39518	213.1
[M+K]+	450.32452	185.7
[M+H-H2O]+	394.35862	183.9
[M+HCOO]-	456.35956	191.1
[M+CH3COO]-	470.37521	198.4
[M+Na-2H]-	432.33603	191.3
[M]+	411.36081	190.1
[M]-	411.36191	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.36864

196.6

[M+Na]+

434.35058

192.7

[M-H]-

410.35408

192.1

[M+NH4]+

429.39518

213.1

[M+K]+

450.32452

185.7

[M+H-H2O]+

394.35862

183.9

[M+HCOO]-

456.35956

191.1

[M+CH3COO]-

470.37521

198.4

[M+Na-2H]-

432.33603

191.3

[M]+

411.36081

190.1

[M]-

411.36191

190.1

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

Chembl1162498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe