Tucatinib (C26H24N8O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)NC4=NC(CO4)(C)C)OC5=CC6=NC=NN6C=C5

InChI

InChI=1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)

InChIKey

SDEAXTCZPQIFQM-UHFFFAOYSA-N

Compound name

6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine

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]+	481.209476	211.5
[M+Na]+	503.191418	221.9
[M-H]-	479.194924	221.2
[M+NH4]+	498.236023	216.2
[M+K]+	519.165358	214.7
[M+H-H2O]+	463.199460	197.6
[M+HCOO]-	525.200401	228.2
[M+CH3COO]-	539.216051	219.4
[M+Na-2H]-	501.176866	215.4
[M]+	480.20165142	216.0
[M]-	480.20274858	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.209476

211.5

[M+Na]+

503.191418

221.9

[M-H]-

479.194924

221.2

[M+NH4]+

498.236023

216.2

[M+K]+

519.165358

214.7

[M+H-H2O]+

463.199460

197.6

[M+HCOO]-

525.200401

228.2

[M+CH3COO]-

539.216051

219.4

[M+Na-2H]-

501.176866

215.4

[M]+

480.20165142

216.0

[M]-

480.20274858

216.0

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

Tucatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe