PubChemLite - Entrectinib (C31H34F2N6O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6

InChI

InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)

InChIKey

HAYYBYPASCDWEQ-UHFFFAOYSA-N

Compound name

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

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]+	561.27838	234.9
[M+Na]+	583.26032	237.7
[M-H]-	559.26382	241.7
[M+NH4]+	578.30492	232.4
[M+K]+	599.23426	228.8
[M+H-H2O]+	543.26836	218.2
[M+HCOO]-	605.26930	241.6
[M+CH3COO]-	619.28495	237.3
[M+Na-2H]-	581.24577	230.2
[M]+	560.27055	226.3
[M]-	560.27165	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.27838

234.9

[M+Na]+

583.26032

237.7

[M-H]-

559.26382

241.7

[M+NH4]+

578.30492

232.4

[M+K]+

599.23426

228.8

[M+H-H2O]+

543.26836

218.2

[M+HCOO]-

605.26930

241.6

[M+CH3COO]-

619.28495

237.3

[M+Na-2H]-

581.24577

230.2

[M]+

560.27055

226.3

[M]-

560.27165

226.3

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

Entrectinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe