PubChemLite - Elzovantinib (C20H20FN7O2)

Structural Information

Molecular Formula

SMILES

CCN1CC2=C(C=CC(=C2C#N)F)O[C@H](CNC(=O)C3=C4N=C1C=CN4N=C3N)C

InChI

InChI=1S/C20H20FN7O2/c1-3-27-10-13-12(8-22)14(21)4-5-15(13)30-11(2)9-24-20(29)17-18(23)26-28-7-6-16(27)25-19(17)28/h4-7,11H,3,9-10H2,1-2H3,(H2,23,26)(H,24,29)/t11-/m0/s1

InChIKey

UUDPUQDMSHQSKH-NSHDSACASA-N

Compound name

(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile

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]+	410.17354	195.1
[M+Na]+	432.15548	207.0
[M-H]-	408.15898	188.3
[M+NH4]+	427.20008	198.7
[M+K]+	448.12942	198.6
[M+H-H2O]+	392.16352	180.5
[M+HCOO]-	454.16446	200.1
[M+CH3COO]-	468.18011	199.6
[M+Na-2H]-	430.14093	195.0
[M]+	409.16571	188.1
[M]-	409.16681	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.17354

195.1

[M+Na]+

432.15548

207.0

[M-H]-

408.15898

188.3

[M+NH4]+

427.20008

198.7

[M+K]+

448.12942

198.6

[M+H-H2O]+

392.16352

180.5

[M+HCOO]-

454.16446

200.1

[M+CH3COO]-

468.18011

199.6

[M+Na-2H]-

430.14093

195.0

[M]+

409.16571

188.1

[M]-

409.16681

188.1

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

Elzovantinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe