PubChemLite - Chembl173492 (C34H51FN4O2)

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(=O)O)C(C)(C)C

InChI

InChI=1S/C34H51FN4O2/c1-5-39-31(20-29(36-39)18-24-10-7-6-8-11-24)25-14-16-37(17-15-25)21-27-22-38(32(33(40)41)34(2,3)4)23-30(27)26-12-9-13-28(35)19-26/h9,12-13,19-20,24-25,27,30,32H,5-8,10-11,14-18,21-23H2,1-4H3,(H,40,41)/t27-,30+,32-/m0/s1

InChIKey

UQTDOHYMRIKRFP-KUYURNMDSA-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]-3,3-dimethylbutanoic 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]+	567.40688	243.3
[M+Na]+	589.38882	240.8
[M-H]-	565.39232	248.8
[M+NH4]+	584.43342	243.5
[M+K]+	605.36276	233.9
[M+H-H2O]+	549.39686	229.8
[M+HCOO]-	611.39780	243.7
[M+CH3COO]-	625.41345	253.7
[M+Na-2H]-	587.37427	228.2
[M]+	566.39905	233.6
[M]-	566.40015	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.40688

243.3

[M+Na]+

589.38882

240.8

[M-H]-

565.39232

248.8

[M+NH4]+

584.43342

243.5

[M+K]+

605.36276

233.9

[M+H-H2O]+

549.39686

229.8

[M+HCOO]-

611.39780

243.7

[M+CH3COO]-

625.41345

253.7

[M+Na-2H]-

587.37427

228.2

[M]+

566.39905

233.6

[M]-

566.40015

233.6

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

Chembl173492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe