PubChemLite - Anizatrectinib (C29H32FN7O2)

Structural Information

Molecular Formula

SMILES

CC1=C(N(N=C1C2=CN=C(N=C2)C)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC(=CC=C5)F)CCOC

InChI

InChI=1S/C29H32FN7O2/c1-19-27(22-15-31-20(2)32-16-22)35-37(24-10-5-4-6-11-24)28(19)34-29(38)33-26-18-36(12-13-39-3)17-25(26)21-8-7-9-23(30)14-21/h4-11,14-16,25-26H,12-13,17-18H2,1-3H3,(H2,33,34,38)/t25-,26+/m0/s1

InChIKey

BGKSBHPSVMJTFL-IZZNHLLZSA-N

Compound name

1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(2-methylpyrimidin-5-yl)-2-phenylpyrazol-3-yl]urea

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]+	530.26741	226.6
[M+Na]+	552.24935	231.7
[M-H]-	528.25285	235.8
[M+NH4]+	547.29395	227.8
[M+K]+	568.22329	223.7
[M+H-H2O]+	512.25739	211.7
[M+HCOO]-	574.25833	241.9
[M+CH3COO]-	588.27398	232.0
[M+Na-2H]-	550.23480	221.3
[M]+	529.25958	226.2
[M]-	529.26068	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.26741

226.6

[M+Na]+

552.24935

231.7

[M-H]-

528.25285

235.8

[M+NH4]+

547.29395

227.8

[M+K]+

568.22329

223.7

[M+H-H2O]+

512.25739

211.7

[M+HCOO]-

574.25833

241.9

[M+CH3COO]-

588.27398

232.0

[M+Na-2H]-

550.23480

221.3

[M]+

529.25958

226.2

[M]-

529.26068

226.2

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

Anizatrectinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe