PubChemLite - Andamertinib (C31H36N8O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)C3=CC(=NC=N3)NC4=C(C=C(C(=C4)NC(=O)C=C)N5CCC(CC5)N6CC(C6)OC)OC)C=N1

InChI

InChI=1S/C31H36N8O3/c1-5-31(40)36-25-13-26(29(42-4)15-28(25)38-10-8-22(9-11-38)39-17-23(18-39)41-3)35-30-14-24(32-19-33-30)20-6-7-27-21(12-20)16-34-37(27)2/h5-7,12-16,19,22-23H,1,8-11,17-18H2,2-4H3,(H,36,40)(H,32,33,35)

InChIKey

KKPCZGCBAIJCOU-UHFFFAOYSA-N

Compound name

N-[4-methoxy-2-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

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]+	569.29828	242.3
[M+Na]+	591.28022	244.9
[M-H]-	567.28372	249.7
[M+NH4]+	586.32482	233.2
[M+K]+	607.25416	240.4
[M+H-H2O]+	551.28826	220.5
[M+HCOO]-	613.28920	251.7
[M+CH3COO]-	627.30485	244.5
[M+Na-2H]-	589.26567	238.0
[M]+	568.29045	249.7
[M]-	568.29155	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.29828

242.3

[M+Na]+

591.28022

244.9

[M-H]-

567.28372

249.7

[M+NH4]+

586.32482

233.2

[M+K]+

607.25416

240.4

[M+H-H2O]+

551.28826

220.5

[M+HCOO]-

613.28920

251.7

[M+CH3COO]-

627.30485

244.5

[M+Na-2H]-

589.26567

238.0

[M]+

568.29045

249.7

[M]-

568.29155

249.7

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

Andamertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe