Pf-02575799 (C42H37FN4O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=CC=C(C=C1)C2=CC=CC=C2C(=O)NC3=NC4=C(C=C3)C=C(C=C4)C(=O)N[C@@H](C5=CC=CC=C5)C(=O)N(C)CC6=CC=C(C=C6)F

InChI

InChI=1S/C42H37FN4O4/c1-27(2)51-34-21-15-29(16-22-34)35-11-7-8-12-36(35)41(49)45-38-24-18-31-25-32(17-23-37(31)44-38)40(48)46-39(30-9-5-4-6-10-30)42(50)47(3)26-28-13-19-33(43)20-14-28/h4-25,27,39H,26H2,1-3H3,(H,46,48)(H,44,45,49)/t39-/m0/s1

InChIKey

HMTLPJFACYNTHS-KDXMTYKHSA-N

Compound name

N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide

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]+	681.287176	262.5
[M+Na]+	703.269118	260.5
[M-H]-	679.272624	274.4
[M+NH4]+	698.313723	257.7
[M+K]+	719.243058	256.4
[M+H-H2O]+	663.277160	245.4
[M+HCOO]-	725.278101	276.2
[M+CH3COO]-	739.293751	263.9
[M+Na-2H]-	701.254566	259.2
[M]+	680.27935142	261.4
[M]-	680.28044858	261.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.287176

262.5

[M+Na]+

703.269118

260.5

[M-H]-

679.272624

274.4

[M+NH4]+

698.313723

257.7

[M+K]+

719.243058

256.4

[M+H-H2O]+

663.277160

245.4

[M+HCOO]-

725.278101

276.2

[M+CH3COO]-

739.293751

263.9

[M+Na-2H]-

701.254566

259.2

[M]+

680.27935142

261.4

[M]-

680.28044858

261.4

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

Pf-02575799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe