PubChemLite - Schembl12867145 (C25H22F6N4O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=NC(=NC=C1)C(F)(F)F)N[C@@H]2C[C@@H](N(C2=O)C3=CC=C(C=C3)OC(F)(F)F)C4=CC=CC=C4

InChI

InChI=1S/C25H22F6N4O2/c1-23(2,20-12-13-32-22(33-20)24(26,27)28)34-18-14-19(15-6-4-3-5-7-15)35(21(18)36)16-8-10-17(11-9-16)37-25(29,30)31/h3-13,18-19,34H,14H2,1-2H3/t18-,19-/m1/s1

InChIKey

RZNGNBDYOQOCCY-RTBURBONSA-N

Compound name

(3R,5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]pyrrolidin-2-one

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]+	525.17198	222.9
[M+Na]+	547.15392	230.0
[M-H]-	523.15742	224.5
[M+NH4]+	542.19852	225.5
[M+K]+	563.12786	222.1
[M+H-H2O]+	507.16196	206.4
[M+HCOO]-	569.16290	229.8
[M+CH3COO]-	583.17855	244.9
[M+Na-2H]-	545.13937	222.0
[M]+	524.16415	215.0
[M]-	524.16525	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.17198

222.9

[M+Na]+

547.15392

230.0

[M-H]-

523.15742

224.5

[M+NH4]+

542.19852

225.5

[M+K]+

563.12786

222.1

[M+H-H2O]+

507.16196

206.4

[M+HCOO]-

569.16290

229.8

[M+CH3COO]-

583.17855

244.9

[M+Na-2H]-

545.13937

222.0

[M]+

524.16415

215.0

[M]-

524.16525

215.0

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

Schembl12867145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe