PubChemLite - 1004757-96-3 (C25H33F3N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)N(C)[C@@H]1CC[C@@H]([C@@H](C1)NC(=O)C)N2CC[C@@H](C2=O)NC3=NC=NC4=C3C=C(C=C4)C(F)(F)F

InChI

InChI=1S/C25H33F3N6O2/c1-14(2)33(4)17-6-8-22(21(12-17)31-15(3)35)34-10-9-20(24(34)36)32-23-18-11-16(25(26,27)28)5-7-19(18)29-13-30-23/h5,7,11,13-14,17,20-22H,6,8-10,12H2,1-4H3,(H,31,35)(H,29,30,32)/t17-,20+,21-,22+/m1/s1

InChIKey

GVOISEJVFFIGQE-YCZSINBZSA-N

Compound name

N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide

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]+	507.26900	221.5
[M+Na]+	529.25094	223.8
[M-H]-	505.25444	224.6
[M+NH4]+	524.29554	226.1
[M+K]+	545.22488	219.0
[M+H-H2O]+	489.25898	208.0
[M+HCOO]-	551.25992	230.2
[M+CH3COO]-	565.27557	255.1
[M+Na-2H]-	527.23639	216.5
[M]+	506.26117	214.1
[M]-	506.26227	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.26900

221.5

[M+Na]+

529.25094

223.8

[M-H]-

505.25444

224.6

[M+NH4]+

524.29554

226.1

[M+K]+

545.22488

219.0

[M+H-H2O]+

489.25898

208.0

[M+HCOO]-

551.25992

230.2

[M+CH3COO]-

565.27557

255.1

[M+Na-2H]-

527.23639

216.5

[M]+

506.26117

214.1

[M]-

506.26227

214.1

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

1004757-96-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe