PubChemLite - E916 (C29H41N5O2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CN=C(N3)C4=CC=CC=C4)CC5CCCCC5

InChI

InChI=1S/C29H41N5O2/c1-2-3-16-34-27(35)25(19-22-10-6-4-7-11-22)32-28(36)29(34)14-17-33(18-15-29)21-24-20-30-26(31-24)23-12-8-5-9-13-23/h5,8-9,12-13,20,22,25H,2-4,6-7,10-11,14-19,21H2,1H3,(H,30,31)(H,32,36)

InChIKey

ODQZDIKXBXEYOO-UHFFFAOYSA-N

Compound name

1-butyl-3-(cyclohexylmethyl)-9-[(2-phenyl-1H-imidazol-5-yl)methyl]-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]+	492.33330	227.8
[M+Na]+	514.31524	227.8
[M-H]-	490.31874	230.3
[M+NH4]+	509.35984	229.1
[M+K]+	530.28918	218.3
[M+H-H2O]+	474.32328	212.4
[M+HCOO]-	536.32422	229.4
[M+CH3COO]-	550.33987	229.1
[M+Na-2H]-	512.30069	219.6
[M]+	491.32547	215.2
[M]-	491.32657	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.33330

227.8

[M+Na]+

514.31524

227.8

[M-H]-

490.31874

230.3

[M+NH4]+

509.35984

229.1

[M+K]+

530.28918

218.3

[M+H-H2O]+

474.32328

212.4

[M+HCOO]-

536.32422

229.4

[M+CH3COO]-

550.33987

229.1

[M+Na-2H]-

512.30069

219.6

[M]+

491.32547

215.2

[M]-

491.32657

215.2

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

E916

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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