PubChemLite - Chembl536063 (C27H43N3O2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)[C@@H](NC(=O)C12CCN(CC2)CCCCCCC3=CC=CC=C3)CC(C)C

InChI

InChI=1S/C27H43N3O2/c1-4-17-30-25(31)24(21-22(2)3)28-26(32)27(30)15-19-29(20-16-27)18-11-6-5-8-12-23-13-9-7-10-14-23/h7,9-10,13-14,22,24H,4-6,8,11-12,15-21H2,1-3H3,(H,28,32)/t24-/m0/s1

InChIKey

FVSCJQKRVWEZKP-DEOSSOPVSA-N

Compound name

(3S)-3-(2-methylpropyl)-9-(6-phenylhexyl)-1-propyl-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]+	442.34282	216.6
[M+Na]+	464.32476	217.5
[M-H]-	440.32826	216.9
[M+NH4]+	459.36936	222.8
[M+K]+	480.29870	210.6
[M+H-H2O]+	424.33280	204.6
[M+HCOO]-	486.33374	223.2
[M+CH3COO]-	500.34939	232.1
[M+Na-2H]-	462.31021	211.5
[M]+	441.33499	211.8
[M]-	441.33609	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.34282

216.6

[M+Na]+

464.32476

217.5

[M-H]-

440.32826

216.9

[M+NH4]+

459.36936

222.8

[M+K]+

480.29870

210.6

[M+H-H2O]+

424.33280

204.6

[M+HCOO]-

486.33374

223.2

[M+CH3COO]-

500.34939

232.1

[M+Na-2H]-

462.31021

211.5

[M]+

441.33499

211.8

[M]-

441.33609

211.8

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

Chembl536063

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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