PubChemLite - Chembl556188 (C26H33N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H]1C(=O)N(C2(CCN(CC2)CC3=CC=CC=C3)C(=O)N1)CC4=CC=CC=C4

InChI

InChI=1S/C26H33N3O2/c1-20(2)17-23-24(30)29(19-22-11-7-4-8-12-22)26(25(31)27-23)13-15-28(16-14-26)18-21-9-5-3-6-10-21/h3-12,20,23H,13-19H2,1-2H3,(H,27,31)/t23-/m1/s1

InChIKey

HJMJXSLZAFZRFV-HSZRJFAPSA-N

Compound name

(3R)-1,9-dibenzyl-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-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]+	420.26454	208.4
[M+Na]+	442.24648	210.9
[M-H]-	418.24998	212.5
[M+NH4]+	437.29108	214.7
[M+K]+	458.22042	203.5
[M+H-H2O]+	402.25452	195.0
[M+HCOO]-	464.25546	216.4
[M+CH3COO]-	478.27111	213.3
[M+Na-2H]-	440.23193	205.8
[M]+	419.25671	200.4
[M]-	419.25781	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.26454

208.4

[M+Na]+

442.24648

210.9

[M-H]-

418.24998

212.5

[M+NH4]+

437.29108

214.7

[M+K]+

458.22042

203.5

[M+H-H2O]+

402.25452

195.0

[M+HCOO]-

464.25546

216.4

[M+CH3COO]-

478.27111

213.3

[M+Na-2H]-

440.23193

205.8

[M]+

419.25671

200.4

[M]-

419.25781

200.4

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

Chembl556188

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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