PubChemLite - 3uaa36fhf1 (C24H33F3N6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H33F3N6O3S/c1-14(2)32(3)16-6-8-21(20(12-16)31-37(4,35)36)33-10-9-19(23(33)34)30-22-17-11-15(24(25,26)27)5-7-18(17)28-13-29-22/h5,7,11,13-14,16,19-21,31H,6,8-10,12H2,1-4H3,(H,28,29,30)/t16-,19+,20-,21+/m1/s1

InChIKey

PJTGSIKANITYOO-RCOXNQKVSA-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]methanesulfonamide

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]+	543.23598	224.2
[M+Na]+	565.21792	227.3
[M-H]-	541.22142	227.1
[M+NH4]+	560.26252	227.9
[M+K]+	581.19186	222.5
[M+H-H2O]+	525.22596	212.4
[M+HCOO]-	587.22690	228.2
[M+CH3COO]-	601.24255	257.2
[M+Na-2H]-	563.20337	222.0
[M]+	542.22815	219.9
[M]-	542.22925	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.23598

224.2

[M+Na]+

565.21792

227.3

[M-H]-

541.22142

227.1

[M+NH4]+

560.26252

227.9

[M+K]+

581.19186

222.5

[M+H-H2O]+

525.22596

212.4

[M+HCOO]-

587.22690

228.2

[M+CH3COO]-

601.24255

257.2

[M+Na-2H]-

563.20337

222.0

[M]+

542.22815

219.9

[M]-

542.22925

219.9

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

3uaa36fhf1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe