PubChemLite - X-165 (C28H28F4N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2C3=CC4=C(C=C3)NN=C4)C)NC(=O)C5=C(C=CC(=C5)C(F)(F)F)F

InChI

InChI=1S/C28H28F4N6O4/c1-15(2)22(34-23(39)19-13-17(28(30,31)32)4-6-20(19)29)24(40)37-10-8-27(9-11-37)25(41)36(3)26(42)38(27)18-5-7-21-16(12-18)14-33-35-21/h4-7,12-15,22H,8-11H2,1-3H3,(H,33,35)(H,34,39)/t22-/m1/s1

InChIKey

CDSKRHGFXHZEQL-JOCHJYFZSA-N

Compound name

2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

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]+	589.21808	234.0
[M+Na]+	611.20002	239.8
[M-H]-	587.20352	235.4
[M+NH4]+	606.24462	235.9
[M+K]+	627.17396	233.2
[M+H-H2O]+	571.20806	221.1
[M+HCOO]-	633.20900	236.3
[M+CH3COO]-	647.22465	256.6
[M+Na-2H]-	609.18547	226.3
[M]+	588.21025	227.9
[M]-	588.21135	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.21808

234.0

[M+Na]+

611.20002

239.8

[M-H]-

587.20352

235.4

[M+NH4]+

606.24462

235.9

[M+K]+

627.17396

233.2

[M+H-H2O]+

571.20806

221.1

[M+HCOO]-

633.20900

236.3

[M+CH3COO]-

647.22465

256.6

[M+Na-2H]-

609.18547

226.3

[M]+

588.21025

227.9

[M]-

588.21135

227.9

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

X-165

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe