PubChemLite - Schembl29372294 (C28H36FN3O2)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC(=CC=C1)NC(=O)N[C@@H]2CCCCC2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F

InChI

InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24?,27+/m0/s1

InChIKey

ASRDPULQBHFPGU-RJCBHOSBSA-N

Compound name

1-(3-acetylphenyl)-3-[(1R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

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]+	466.28642	215.7
[M+Na]+	488.26836	214.2
[M-H]-	464.27186	222.5
[M+NH4]+	483.31296	220.2
[M+K]+	504.24230	207.9
[M+H-H2O]+	448.27640	202.1
[M+HCOO]-	510.27734	227.3
[M+CH3COO]-	524.29299	240.9
[M+Na-2H]-	486.25381	210.7
[M]+	465.27859	205.3
[M]-	465.27969	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.28642

215.7

[M+Na]+

488.26836

214.2

[M-H]-

464.27186

222.5

[M+NH4]+

483.31296

220.2

[M+K]+

504.24230

207.9

[M+H-H2O]+

448.27640

202.1

[M+HCOO]-

510.27734

227.3

[M+CH3COO]-

524.29299

240.9

[M+Na-2H]-

486.25381

210.7

[M]+

465.27859

205.3

[M]-

465.27969

205.3

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

Schembl29372294

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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