PubChemLite - Cinsebrutinib (C22H26FN3O2)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N1CCC[C@H](C1)C2=C(C=C(C3=C2C4=C(N3)CCCCC4)C(=O)N)F

InChI

InChI=1S/C22H26FN3O2/c1-2-18(27)26-10-6-7-13(12-26)19-16(23)11-15(22(24)28)21-20(19)14-8-4-3-5-9-17(14)25-21/h2,11,13,25H,1,3-10,12H2,(H2,24,28)/t13-/m1/s1

InChIKey

NEHJPDSXWUIXGI-CYBMUJFWSA-N

Compound name

2-fluoro-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxamide

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]+	384.20818	191.4
[M+Na]+	406.19012	195.9
[M-H]-	382.19362	195.0
[M+NH4]+	401.23472	202.4
[M+K]+	422.16406	192.9
[M+H-H2O]+	366.19816	182.4
[M+HCOO]-	428.19910	201.8
[M+CH3COO]-	442.21475	198.3
[M+Na-2H]-	404.17557	187.5
[M]+	383.20035	181.5
[M]-	383.20145	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.20818

191.4

[M+Na]+

406.19012

195.9

[M-H]-

382.19362

195.0

[M+NH4]+

401.23472

202.4

[M+K]+

422.16406

192.9

[M+H-H2O]+

366.19816

182.4

[M+HCOO]-

428.19910

201.8

[M+CH3COO]-

442.21475

198.3

[M+Na-2H]-

404.17557

187.5

[M]+

383.20035

181.5

[M]-

383.20145

181.5

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

Cinsebrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe