Lorlatinib (C21H19FN6O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C

InChI

InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1

InChIKey

IIXWYSCJSQVBQM-LLVKDONJSA-N

Compound name

(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

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]+	407.162636	196.3
[M+Na]+	429.144578	209.7
[M-H]-	405.148084	192.5
[M+NH4]+	424.189183	202.0
[M+K]+	445.118518	201.5
[M+H-H2O]+	389.152620	182.3
[M+HCOO]-	451.153561	203.9
[M+CH3COO]-	465.169211	202.2
[M+Na-2H]-	427.130026	195.4
[M]+	406.15481142	190.5
[M]-	406.15590858	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.162636

196.3

[M+Na]+

429.144578

209.7

[M-H]-

405.148084

192.5

[M+NH4]+

424.189183

202.0

[M+K]+

445.118518

201.5

[M+H-H2O]+

389.152620

182.3

[M+HCOO]-

451.153561

203.9

[M+CH3COO]-

465.169211

202.2

[M+Na-2H]-

427.130026

195.4

[M]+

406.15481142

190.5

[M]-

406.15590858

190.5

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

Lorlatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe