Jnt-517 (C18H22F4N4O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H](CN(C1)C(=O)N)N(C2CC2)C(=O)NCC3=C(C=C(C=C3)OC(F)(F)F)F

InChI

InChI=1S/C18H22F4N4O3/c19-15-8-14(29-18(20,21)22)6-3-11(15)9-24-17(28)26(12-4-5-12)13-2-1-7-25(10-13)16(23)27/h3,6,8,12-13H,1-2,4-5,7,9-10H2,(H2,23,27)(H,24,28)/t13-/m1/s1

InChIKey

FNRHWODWSBDOOY-CYBMUJFWSA-N

Compound name

(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]piperidine-1-carboxamide

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]+	419.170076	184.4
[M+Na]+	441.152018	188.9
[M-H]-	417.155524	187.9
[M+NH4]+	436.196623	187.9
[M+K]+	457.125958	184.4
[M+H-H2O]+	401.160060	172.4
[M+HCOO]-	463.161001	198.9
[M+CH3COO]-	477.176651	233.8
[M+Na-2H]-	439.137466	183.0
[M]+	418.16225142	178.6
[M]-	418.16334858	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.170076

184.4

[M+Na]+

441.152018

188.9

[M-H]-

417.155524

187.9

[M+NH4]+

436.196623

187.9

[M+K]+

457.125958

184.4

[M+H-H2O]+

401.160060

172.4

[M+HCOO]-

463.161001

198.9

[M+CH3COO]-

477.176651

233.8

[M+Na-2H]-

439.137466

183.0

[M]+

418.16225142

178.6

[M]-

418.16334858

178.6

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

Jnt-517

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe