PubChemLite - Lecozotan (C28H29N5O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CN(C1=CC=CC=N1)C(=O)C2=CC=C(C=C2)C#N)N3CCN(CC3)C4=C5C(=CC=C4)OCCO5

InChI

InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1

InChIKey

NRPQELCNMADTOZ-OAQYLSRUSA-N

Compound name

4-cyano-N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide

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]+	484.23433	214.4
[M+Na]+	506.21627	217.9
[M-H]-	482.21977	219.4
[M+NH4]+	501.26087	213.1
[M+K]+	522.19021	211.1
[M+H-H2O]+	466.22431	192.9
[M+HCOO]-	528.22525	219.7
[M+CH3COO]-	542.24090	217.2
[M+Na-2H]-	504.20172	213.5
[M]+	483.22650	204.8
[M]-	483.22760	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.23433

214.4

[M+Na]+

506.21627

217.9

[M-H]-

482.21977

219.4

[M+NH4]+

501.26087

213.1

[M+K]+

522.19021

211.1

[M+H-H2O]+

466.22431

192.9

[M+HCOO]-

528.22525

219.7

[M+CH3COO]-

542.24090

217.2

[M+Na-2H]-

504.20172

213.5

[M]+

483.22650

204.8

[M]-

483.22760

204.8

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

Lecozotan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe