PubChemLite - 205678-31-5 (C22H24F3N3O4)

Structural Information

Molecular Formula

SMILES

CNC1=CC=CC(=N1)CCOC2=CC3=C(C[C@H](C(=O)N(C3)CC(F)(F)F)CC(=O)O)C=C2

InChI

InChI=1S/C22H24F3N3O4/c1-26-19-4-2-3-17(27-19)7-8-32-18-6-5-14-9-15(11-20(29)30)21(31)28(12-16(14)10-18)13-22(23,24)25/h2-6,10,15H,7-9,11-13H2,1H3,(H,26,27)(H,29,30)/t15-/m0/s1

InChIKey

KSSPHFGIOASRDE-HNNXBMFYSA-N

Compound name

2-[(4S)-8-[2-[6-(methylamino)pyridin-2-yl]ethoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

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]+	452.17918	200.7
[M+Na]+	474.16112	205.7
[M-H]-	450.16462	201.6
[M+NH4]+	469.20572	206.7
[M+K]+	490.13506	205.9
[M+H-H2O]+	434.16916	188.9
[M+HCOO]-	496.17010	211.5
[M+CH3COO]-	510.18575	232.3
[M+Na-2H]-	472.14657	201.0
[M]+	451.17135	196.1
[M]-	451.17245	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.17918

200.7

[M+Na]+

474.16112

205.7

[M-H]-

450.16462

201.6

[M+NH4]+

469.20572

206.7

[M+K]+

490.13506

205.9

[M+H-H2O]+

434.16916

188.9

[M+HCOO]-

496.17010

211.5

[M+CH3COO]-

510.18575

232.3

[M+Na-2H]-

472.14657

201.0

[M]+

451.17135

196.1

[M]-

451.17245

196.1

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

205678-31-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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