PubChemLite - Envonalkib (C24H26Cl2FN5O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CNCCN1C2=NC=C(C(=C2)OC)C3=CC(=C(N=C3)N)O[C@H](C)C4=C(C=CC(=C4Cl)F)Cl

InChI

InChI=1S/C24H26Cl2FN5O2/c1-13-10-29-6-7-32(13)21-9-19(33-3)16(12-30-21)15-8-20(24(28)31-11-15)34-14(2)22-17(25)4-5-18(27)23(22)26/h4-5,8-9,11-14,29H,6-7,10H2,1-3H3,(H2,28,31)/t13-,14+/m0/s1

InChIKey

BVGDAZBTIVRTGO-UONOGXRCSA-N

Compound name

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-6-[(2S)-2-methylpiperazin-1-yl]pyridin-3-yl]pyridin-2-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]+	506.15202	219.4
[M+Na]+	528.13396	227.1
[M-H]-	504.13746	222.7
[M+NH4]+	523.17856	220.7
[M+K]+	544.10790	218.0
[M+H-H2O]+	488.14200	205.5
[M+HCOO]-	550.14294	220.4
[M+CH3COO]-	564.15859	224.2
[M+Na-2H]-	526.11941	214.9
[M]+	505.14419	219.1
[M]-	505.14529	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.15202

219.4

[M+Na]+

528.13396

227.1

[M-H]-

504.13746

222.7

[M+NH4]+

523.17856

220.7

[M+K]+

544.10790

218.0

[M+H-H2O]+

488.14200

205.5

[M+HCOO]-

550.14294

220.4

[M+CH3COO]-

564.15859

224.2

[M+Na-2H]-

526.11941

214.9

[M]+

505.14419

219.1

[M]-

505.14529

219.1

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

Envonalkib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe