PubChemLite - Anlotinib (C23H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(N1)C=CC(=C2F)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC

InChI

InChI=1S/C23H22FN3O3/c1-13-9-15-16(27-13)3-4-19(22(15)24)30-18-5-8-26-17-11-21(20(28-2)10-14(17)18)29-12-23(25)6-7-23/h3-5,8-11,27H,6-7,12,25H2,1-2H3

InChIKey

KSMZEXLVHXZPEF-UHFFFAOYSA-N

Compound name

1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropan-1-amine

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]+	408.17180	196.2
[M+Na]+	430.15374	208.4
[M-H]-	406.15724	203.4
[M+NH4]+	425.19834	204.5
[M+K]+	446.12768	200.6
[M+H-H2O]+	390.16178	186.6
[M+HCOO]-	452.16272	214.6
[M+CH3COO]-	466.17837	205.6
[M+Na-2H]-	428.13919	199.1
[M]+	407.16397	202.4
[M]-	407.16507	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.17180

196.2

[M+Na]+

430.15374

208.4

[M-H]-

406.15724

203.4

[M+NH4]+

425.19834

204.5

[M+K]+

446.12768

200.6

[M+H-H2O]+

390.16178

186.6

[M+HCOO]-

452.16272

214.6

[M+CH3COO]-

466.17837

205.6

[M+Na-2H]-

428.13919

199.1

[M]+

407.16397

202.4

[M]-

407.16507

202.4

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

Anlotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe