PubChemLite - Azd9496 (C25H25F3N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C([C@H](N1CC(C)(C)F)C3=C(C=C(C=C3F)/C=C/C(=O)O)F)NC4=CC=CC=C24

InChI

InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1

InChIKey

DFBDRVGWBHBJNR-BBNFHIFMSA-N

Compound name

(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic 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]+	443.19408	208.8
[M+Na]+	465.17602	218.5
[M+NH4]+	460.22062	212.3
[M+K]+	481.14996	213.5
[M-H]-	441.17952	206.3
[M+Na-2H]-	463.16147	209.3
[M]+	442.18625	209.1
[M]-	442.18735	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.19408

208.8

[M+Na]+

465.17602

218.5

[M+NH4]+

460.22062

212.3

[M+K]+

481.14996

213.5

[M-H]-

441.17952

206.3

[M+Na-2H]-

463.16147

209.3

[M]+

442.18625

209.1

[M]-

442.18735

209.1

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

Azd9496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe