PubChemLite - Chembl538084 (C30H47N3O2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)[C@@H](NC(=O)C12CCN(CC2)CCCCCCC3=CC=CC=C3)CC4CCCCC4

InChI

InChI=1S/C30H47N3O2/c1-2-20-33-28(34)27(24-26-16-10-6-11-17-26)31-29(35)30(33)18-22-32(23-19-30)21-12-4-3-7-13-25-14-8-5-9-15-25/h5,8-9,14-15,26-27H,2-4,6-7,10-13,16-24H2,1H3,(H,31,35)/t27-/m0/s1

InChIKey

OQSIIUVZTJSDNB-MHZLTWQESA-N

Compound name

(3S)-3-(cyclohexylmethyl)-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]+	482.37410	228.1
[M+Na]+	504.35604	226.0
[M-H]-	480.35954	229.9
[M+NH4]+	499.40064	231.6
[M+K]+	520.32998	217.9
[M+H-H2O]+	464.36408	213.6
[M+HCOO]-	526.36502	231.4
[M+CH3COO]-	540.38067	237.3
[M+Na-2H]-	502.34149	221.5
[M]+	481.36627	217.7
[M]-	481.36737	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.37410

228.1

[M+Na]+

504.35604

226.0

[M-H]-

480.35954

229.9

[M+NH4]+

499.40064

231.6

[M+K]+

520.32998

217.9

[M+H-H2O]+

464.36408

213.6

[M+HCOO]-

526.36502

231.4

[M+CH3COO]-

540.38067

237.3

[M+Na-2H]-

502.34149

221.5

[M]+

481.36627

217.7

[M]-

481.36737

217.7

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

Chembl538084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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