Jtt-654 (C28H33F3N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1C2=CC=CC=C2C(F)(F)F)C(=O)C3=C(N(N=C3)C4CCN(CC4)C(=O)C5(CC5)CO)C6CC6

InChI

InChI=1S/C28H33F3N4O3/c29-28(30,31)23-4-2-1-3-21(23)19-7-12-34(16-19)25(37)22-15-32-35(24(22)18-5-6-18)20-8-13-33(14-9-20)26(38)27(17-36)10-11-27/h1-4,15,18-20,36H,5-14,16-17H2/t19-/m1/s1

InChIKey

MOKCRXJQTZJQLM-LJQANCHMSA-N

Compound name

[5-cyclopropyl-1-[1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

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]+	531.257776	216.2
[M+Na]+	553.239718	219.1
[M-H]-	529.243224	222.3
[M+NH4]+	548.284323	211.2
[M+K]+	569.213658	213.5
[M+H-H2O]+	513.247760	207.6
[M+HCOO]-	575.248701	220.3
[M+CH3COO]-	589.264351	218.2
[M+Na-2H]-	551.225166	206.5
[M]+	530.24995142	212.4
[M]-	530.25104858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.257776

216.2

[M+Na]+

553.239718

219.1

[M-H]-

529.243224

222.3

[M+NH4]+

548.284323

211.2

[M+K]+

569.213658

213.5

[M+H-H2O]+

513.247760

207.6

[M+HCOO]-

575.248701

220.3

[M+CH3COO]-

589.264351

218.2

[M+Na-2H]-

551.225166

206.5

[M]+

530.24995142

212.4

[M]-

530.25104858

212.4

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

Jtt-654

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe