PubChemLite - Chembl174304 (C33H43FN4O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)CC2=CC=CC=C2)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/C33H43FN4O2/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/h5-12,18-19,23,25,27,30,32H,4,13-17,20-22H2,1-3H3,(H,39,40)/t27-,30+,32+/m0/s1

InChIKey

QTGSINBFNYAXSI-HYRLGQOJSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-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]+	547.34428	235.5
[M+Na]+	569.32622	235.6
[M-H]-	545.32972	242.2
[M+NH4]+	564.37082	236.4
[M+K]+	585.30016	228.1
[M+H-H2O]+	529.33426	221.5
[M+HCOO]-	591.33520	241.1
[M+CH3COO]-	605.35085	238.1
[M+Na-2H]-	567.31167	221.5
[M]+	546.33645	229.6
[M]-	546.33755	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.34428

235.5

[M+Na]+

569.32622

235.6

[M-H]-

545.32972

242.2

[M+NH4]+

564.37082

236.4

[M+K]+

585.30016

228.1

[M+H-H2O]+

529.33426

221.5

[M+HCOO]-

591.33520

241.1

[M+CH3COO]-

605.35085

238.1

[M+Na-2H]-

567.31167

221.5

[M]+

546.33645

229.6

[M]-

546.33755

229.6

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

Chembl174304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe