PubChemLite - 1341224-83-6 (C29H31F3N6O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@H]1NC2CCC(CC2)(C3=NC=C(C=C3)C4=NC=CC=N4)O)C(=O)CNC(=O)C5=CC(=CC=C5)C(F)(F)F

InChI

InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22?,23-,28?/m0/s1

InChIKey

ZNSVOHSYDRPBGI-CBQRAPNFSA-N

Compound name

N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

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]+	569.24825	228.9
[M+Na]+	591.23019	229.7
[M-H]-	567.23369	233.0
[M+NH4]+	586.27479	227.9
[M+K]+	607.20413	222.6
[M+H-H2O]+	551.23823	212.6
[M+HCOO]-	613.23917	234.8
[M+CH3COO]-	627.25482	230.9
[M+Na-2H]-	589.21564	226.5
[M]+	568.24042	218.1
[M]-	568.24152	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.24825

228.9

[M+Na]+

591.23019

229.7

[M-H]-

567.23369

233.0

[M+NH4]+

586.27479

227.9

[M+K]+

607.20413

222.6

[M+H-H2O]+

551.23823

212.6

[M+HCOO]-

613.23917

234.8

[M+CH3COO]-

627.25482

230.9

[M+Na-2H]-

589.21564

226.5

[M]+

568.24042

218.1

[M]-

568.24152

218.1

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

1341224-83-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe