PubChemLite - Sevabertinib (C24H25ClN4O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC=C1Cl)NC2=C(NC3=C2C(=O)NCC3)C4=C(C=NC=C4)OC[C@@H]5COCCO5

InChI

InChI=1S/C24H25ClN4O5/c1-31-23-16(25)3-2-4-18(23)29-22-20-17(6-8-27-24(20)30)28-21(22)15-5-7-26-11-19(15)34-13-14-12-32-9-10-33-14/h2-5,7,11,14,28-29H,6,8-10,12-13H2,1H3,(H,27,30)/t14-/m0/s1

InChIKey

VYQVHWNNPKOJEA-AWEZNQCLSA-N

Compound name

3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-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]+	485.15862	213.9
[M+Na]+	507.14056	218.7
[M-H]-	483.14406	221.4
[M+NH4]+	502.18516	215.6
[M+K]+	523.11450	213.6
[M+H-H2O]+	467.14860	201.9
[M+HCOO]-	529.14954	219.0
[M+CH3COO]-	543.16519	219.4
[M+Na-2H]-	505.12601	212.4
[M]+	484.15079	213.2
[M]-	484.15189	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.15862

213.9

[M+Na]+

507.14056

218.7

[M-H]-

483.14406

221.4

[M+NH4]+

502.18516

215.6

[M+K]+

523.11450

213.6

[M+H-H2O]+

467.14860

201.9

[M+HCOO]-

529.14954

219.0

[M+CH3COO]-

543.16519

219.4

[M+Na-2H]-

505.12601

212.4

[M]+

484.15079

213.2

[M]-

484.15189

213.2

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

Sevabertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe