PubChemLite - 2-[5-methanesulfonylamino-2-(4-aminophenyl)-6-oxo-1,6-dihydro-1-pyrimidinyl]-n-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide (C19H22F3N5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(=O)(=O)C)C2=CC=C(C=C2)N

InChI

InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1

InChIKey

JWSWTHSJMGVOKE-HNNXBMFYSA-N

Compound name

2-[2-(4-aminophenyl)-5-(methanesulfonamido)-6-oxopyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]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]+	490.13664	206.6
[M+Na]+	512.11858	211.4
[M-H]-	488.12208	206.4
[M+NH4]+	507.16318	209.9
[M+K]+	528.09252	207.4
[M+H-H2O]+	472.12662	195.0
[M+HCOO]-	534.12756	215.3
[M+CH3COO]-	548.14321	243.6
[M+Na-2H]-	510.10403	205.6
[M]+	489.12881	205.4
[M]-	489.12991	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.13664

206.6

[M+Na]+

512.11858

211.4

[M-H]-

488.12208

206.4

[M+NH4]+

507.16318

209.9

[M+K]+

528.09252

207.4

[M+H-H2O]+

472.12662

195.0

[M+HCOO]-

534.12756

215.3

[M+CH3COO]-

548.14321

243.6

[M+Na-2H]-

510.10403

205.6

[M]+

489.12881

205.4

[M]-

489.12991

205.4

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

2-[5-methanesulfonylamino-2-(4-aminophenyl)-6-oxo-1,6-dihydro-1-pyrimidinyl]-n-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe