PubChemLite - Chembl5278560 (C32H40F4N2O2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)(CN2C[C@@H]([C@H](C2)C3=CC(=CC=C3)F)CN4CCC(CC4)CCC(C5=CC=C(C=C5)F)(F)F)C(=O)O

InChI

InChI=1S/C32H40F4N2O2/c33-27-8-6-26(7-9-27)32(35,36)15-10-23-11-16-37(17-12-23)19-25-20-38(22-31(30(39)40)13-1-2-14-31)21-29(25)24-4-3-5-28(34)18-24/h3-9,18,23,25,29H,1-2,10-17,19-22H2,(H,39,40)/t25-,29+/m0/s1

InChIKey

AEEIHIKCADXXRM-ABYGYWHVSA-N

Compound name

1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic 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]+	561.30988	236.9
[M+Na]+	583.29182	237.3
[M-H]-	559.29532	241.3
[M+NH4]+	578.33642	241.8
[M+K]+	599.26576	229.0
[M+H-H2O]+	543.29986	222.1
[M+HCOO]-	605.30080	240.0
[M+CH3COO]-	619.31645	248.1
[M+Na-2H]-	581.27727	224.6
[M]+	560.30205	224.5
[M]-	560.30315	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.30988

236.9

[M+Na]+

583.29182

237.3

[M-H]-

559.29532

241.3

[M+NH4]+

578.33642

241.8

[M+K]+

599.26576

229.0

[M+H-H2O]+

543.29986

222.1

[M+HCOO]-

605.30080

240.0

[M+CH3COO]-

619.31645

248.1

[M+Na-2H]-

581.27727

224.6

[M]+

560.30205

224.5

[M]-

560.30315

224.5

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

Chembl5278560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe