PubChemLite - Chembl5079085 (C41H47F6N3O7S)

Structural Information

Molecular Formula

SMILES

CCC[C@@H]1[C@@](CCCN1C(=O)C2=C(C=CC=N2)C(F)(F)F)(C(=O)N3CCC(CC3)(C4=CC=CC=C4O[C@H](C)CCC5(CCC5)C(=O)O)O)OC6=CSC(=C6)C(F)(F)F

InChI

InChI=1S/C41H47F6N3O7S/c1-3-9-31-39(57-27-24-32(58-25-27)41(45,46)47,16-8-21-50(31)34(51)33-29(40(42,43)44)11-6-20-48-33)35(52)49-22-18-38(55,19-23-49)28-10-4-5-12-30(28)56-26(2)13-17-37(36(53)54)14-7-15-37/h4-6,10-12,20,24-26,31,55H,3,7-9,13-19,21-23H2,1-2H3,(H,53,54)/t26-,31-,39+/m1/s1

InChIKey

VWJVVXHTTNSLMY-QJJDVSLISA-N

Compound name

1-[(3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butyl]cyclobutane-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]+	840.31118	287.4
[M+Na]+	862.29312	282.6
[M-H]-	838.29662	287.1
[M+NH4]+	857.33772	274.8
[M+K]+	878.26706	282.9
[M+H-H2O]+	822.30116	267.5
[M+HCOO]-	884.30210	274.5
[M+CH3COO]-	898.31775	287.9
[M+Na-2H]-	860.27857	277.7
[M]+	839.30335	287.9
[M]-	839.30445	287.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

840.31118

287.4

[M+Na]+

862.29312

282.6

[M-H]-

838.29662

287.1

[M+NH4]+

857.33772

274.8

[M+K]+

878.26706

282.9

[M+H-H2O]+

822.30116

267.5

[M+HCOO]-

884.30210

274.5

[M+CH3COO]-

898.31775

287.9

[M+Na-2H]-

860.27857

277.7

[M]+

839.30335

287.9

[M]-

839.30445

287.9

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

Chembl5079085

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe