PubChemLite - Enbezotinib (C21H21FN6O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CNC(=O)C2=C3N=C4C(=CN3N=C2)O[C@H]5CCC[C@H]5N4CC6=C(O1)N=CC(=C6)F

InChI

InChI=1S/C21H21FN6O3/c1-11-6-23-20(29)14-8-25-28-10-17-19(26-18(14)28)27(15-3-2-4-16(15)31-17)9-12-5-13(22)7-24-21(12)30-11/h5,7-8,10-11,15-16H,2-4,6,9H2,1H3,(H,23,29)/t11-,15+,16-/m0/s1

InChIKey

BYYQDEOVMILBQT-XZJROXQQSA-N

Compound name

(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one

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]+	425.17320	199.6
[M+Na]+	447.15514	212.3
[M+NH4]+	442.19974	204.6
[M+K]+	463.12908	210.1
[M-H]-	423.15864	200.1
[M+Na-2H]-	445.14059	195.8
[M]+	424.16537	201.2
[M]-	424.16647	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.17320

199.6

[M+Na]+

447.15514

212.3

[M+NH4]+

442.19974

204.6

[M+K]+

463.12908

210.1

[M-H]-

423.15864

200.1

[M+Na-2H]-

445.14059

195.8

[M]+

424.16537

201.2

[M]-

424.16647

201.2

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

Enbezotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe