PubChemLite - Chembl369151 (C33H49FN4O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)CC2CCCCC2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C(C)C)C(=O)O

InChI

InChI=1S/C33H49FN4O2/c1-4-38-31(19-29(35-38)17-24-9-6-5-7-10-24)25-13-15-36(16-14-25)20-27-21-37(32(23(2)3)33(39)40)22-30(27)26-11-8-12-28(34)18-26/h8,11-12,18-19,23-25,27,30,32H,4-7,9-10,13-17,20-22H2,1-3H3,(H,39,40)/t27-,30+,32+/m0/s1

InChIKey

RODLAWWELODJBV-HYRLGQOJSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-[5-(cyclohexylmethyl)-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

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]+	553.39128	238.9
[M+Na]+	575.37322	236.1
[M-H]-	551.37672	244.3
[M+NH4]+	570.41782	239.4
[M+K]+	591.34716	229.2
[M+H-H2O]+	535.38126	225.0
[M+HCOO]-	597.38220	240.3
[M+CH3COO]-	611.39785	240.0
[M+Na-2H]-	573.35867	221.9
[M]+	552.38345	228.9
[M]-	552.38455	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.39128

238.9

[M+Na]+

575.37322

236.1

[M-H]-

551.37672

244.3

[M+NH4]+

570.41782

239.4

[M+K]+

591.34716

229.2

[M+H-H2O]+

535.38126

225.0

[M+HCOO]-

597.38220

240.3

[M+CH3COO]-

611.39785

240.0

[M+Na-2H]-

573.35867

221.9

[M]+

552.38345

228.9

[M]-

552.38455

228.9

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

Chembl369151

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe