PubChemLite - Alectinib (C30H34N4O2)

Structural Information

Molecular Formula

SMILES

CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C

InChI

InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3

InChIKey

KDGFLJKFZUIJMX-UHFFFAOYSA-N

Compound name

9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-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]+	483.27548	220.1
[M+Na]+	505.25742	229.9
[M-H]-	481.26092	223.5
[M+NH4]+	500.30202	226.5
[M+K]+	521.23136	216.0
[M+H-H2O]+	465.26546	201.0
[M+HCOO]-	527.26640	222.7
[M+CH3COO]-	541.28205	223.9
[M+Na-2H]-	503.24287	215.9
[M]+	482.26765	210.5
[M]-	482.26875	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.27548

220.1

[M+Na]+

505.25742

229.9

[M-H]-

481.26092

223.5

[M+NH4]+

500.30202

226.5

[M+K]+

521.23136

216.0

[M+H-H2O]+

465.26546

201.0

[M+HCOO]-

527.26640

222.7

[M+CH3COO]-

541.28205

223.9

[M+Na-2H]-

503.24287

215.9

[M]+

482.26765

210.5

[M]-

482.26875

210.5

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

Alectinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe