PubChemLite - Gamma-secretase modulators (C26H24F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\CC[C@H]4COC[C@H](N4C3=O)C5=CC(=C(C(=C5)F)F)F)OC

InChI

InChI=1S/C26H24F3N3O3/c1-15-11-31(14-30-15)22-6-3-16(8-24(22)34-2)7-17-4-5-19-12-35-13-23(32(19)26(17)33)18-9-20(27)25(29)21(28)10-18/h3,6-11,14,19,23H,4-5,12-13H2,1-2H3/b17-7+/t19-,23-/m0/s1

InChIKey

VHNYOQKVZQVBLC-RTCGXNAVSA-N

Compound name

(4R,7E,9aS)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one

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]+	484.18425	223.7
[M+Na]+	506.16619	235.3
[M+NH4]+	501.21079	227.2
[M+K]+	522.14013	229.2
[M-H]-	482.16969	226.2
[M+Na-2H]-	504.15164	225.8
[M]+	483.17642	225.8
[M]-	483.17752	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.18425

223.7

[M+Na]+

506.16619

235.3

[M+NH4]+

501.21079

227.2

[M+K]+

522.14013

229.2

[M-H]-

482.16969

226.2

[M+Na-2H]-

504.15164

225.8

[M]+

483.17642

225.8

[M]-

483.17752

225.8

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

Gamma-secretase modulators

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe