PubChemLite - Act-1004-1239 (C27H28F2N6O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]([C@H]1NC(=O)C2=NOC(=C2)C3=C(C=C(C=C3)F)F)C(=O)NC4(CC4)C5=NC=CC=N5)CC6CC6

InChI

InChI=1S/C27H28F2N6O3/c28-17-4-5-18(20(29)12-17)23-13-22(34-38-23)25(37)32-21-6-11-35(14-16-2-3-16)15-19(21)24(36)33-27(7-8-27)26-30-9-1-10-31-26/h1,4-5,9-10,12-13,16,19,21H,2-3,6-8,11,14-15H2,(H,32,37)(H,33,36)/t19-,21-/m0/s1

InChIKey

IIDSHAJKXPUYSL-FPOVZHCZSA-N

Compound name

N-[(3S,4S)-1-(cyclopropylmethyl)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-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]+	523.22638	219.6
[M+Na]+	545.20832	223.8
[M-H]-	521.21182	228.6
[M+NH4]+	540.25292	212.3
[M+K]+	561.18226	218.9
[M+H-H2O]+	505.21636	209.5
[M+HCOO]-	567.21730	230.3
[M+CH3COO]-	581.23295	222.5
[M+Na-2H]-	543.19377	215.3
[M]+	522.21855	219.3
[M]-	522.21965	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.22638

219.6

[M+Na]+

545.20832

223.8

[M-H]-

521.21182

228.6

[M+NH4]+

540.25292

212.3

[M+K]+

561.18226

218.9

[M+H-H2O]+

505.21636

209.5

[M+HCOO]-

567.21730

230.3

[M+CH3COO]-

581.23295

222.5

[M+Na-2H]-

543.19377

215.3

[M]+

522.21855

219.3

[M]-

522.21965

219.3

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

Act-1004-1239

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe