PubChemLite - Omesdafexor (C34H43N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2CCC(CC2)CN(C3=CC=CC(=C3)C4=CN(N=C4)C5CC5)C(=O)C6CCC(CC6)O)OC

InChI

InChI=1S/C34H43N3O3/c1-23-18-28(12-17-33(23)40-2)25-8-6-24(7-9-25)21-36(34(39)26-10-15-32(38)16-11-26)31-5-3-4-27(19-31)29-20-35-37(22-29)30-13-14-30/h3-5,12,17-20,22,24-26,30,32,38H,6-11,13-16,21H2,1-2H3

InChIKey

RPBNLMPTFCTXRQ-UHFFFAOYSA-N

Compound name

N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

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]+	542.33772	226.5
[M+Na]+	564.31966	227.0
[M-H]-	540.32316	239.6
[M+NH4]+	559.36426	224.4
[M+K]+	580.29360	220.9
[M+H-H2O]+	524.32770	214.5
[M+HCOO]-	586.32864	237.9
[M+CH3COO]-	600.34429	230.3
[M+Na-2H]-	562.30511	217.9
[M]+	541.32989	222.5
[M]-	541.33099	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.33772

226.5

[M+Na]+

564.31966

227.0

[M-H]-

540.32316

239.6

[M+NH4]+

559.36426

224.4

[M+K]+

580.29360

220.9

[M+H-H2O]+

524.32770

214.5

[M+HCOO]-

586.32864

237.9

[M+CH3COO]-

600.34429

230.3

[M+Na-2H]-

562.30511

217.9

[M]+

541.32989

222.5

[M]-

541.33099

222.5

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

Omesdafexor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe