PubChemLite - Bms-986118 (C25H28ClF3N4O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CC[C@H]1OC2=CC=C(C=C2)N3[C@H]([C@@H](C(=N3)C(F)(F)F)C)CC(=O)O)C4=CC(=NC=C4Cl)OC

InChI

InChI=1S/C25H28ClF3N4O4/c1-14-13-32(20-10-22(36-3)30-12-18(20)26)9-8-21(14)37-17-6-4-16(5-7-17)33-19(11-23(34)35)15(2)24(31-33)25(27,28)29/h4-7,10,12,14-15,19,21H,8-9,11,13H2,1-3H3,(H,34,35)/t14-,15+,19+,21-/m1/s1

InChIKey

GKIUHMMLGAMMOO-OITFXXTJSA-N

Compound name

2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-chloro-2-methoxypyridin-4-yl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic 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]+	541.18238	227.6
[M+Na]+	563.16432	234.6
[M-H]-	539.16782	230.2
[M+NH4]+	558.20892	229.1
[M+K]+	579.13826	227.2
[M+H-H2O]+	523.17236	213.2
[M+HCOO]-	585.17330	229.1
[M+CH3COO]-	599.18895	245.3
[M+Na-2H]-	561.14977	219.9
[M]+	540.17455	226.6
[M]-	540.17565	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.18238

227.6

[M+Na]+

563.16432

234.6

[M-H]-

539.16782

230.2

[M+NH4]+

558.20892

229.1

[M+K]+

579.13826

227.2

[M+H-H2O]+

523.17236

213.2

[M+HCOO]-

585.17330

229.1

[M+CH3COO]-

599.18895

245.3

[M+Na-2H]-

561.14977

219.9

[M]+

540.17455

226.6

[M]-

540.17565

226.6

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

Bms-986118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe