PubChemLite - Alisertib (C27H20ClFN4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OC

InChI

InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

InChIKey

ZLHFILGSQDJULK-UHFFFAOYSA-N

Compound name

4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

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]+	519.12298	224.4
[M+Na]+	541.10492	234.9
[M-H]-	517.10842	231.4
[M+NH4]+	536.14952	228.5
[M+K]+	557.07886	233.2
[M+H-H2O]+	501.11296	211.4
[M+HCOO]-	563.11390	234.5
[M+CH3COO]-	577.12955	231.3
[M+Na-2H]-	539.09037	226.5
[M]+	518.11515	227.5
[M]-	518.11625	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.12298

224.4

[M+Na]+

541.10492

234.9

[M-H]-

517.10842

231.4

[M+NH4]+

536.14952

228.5

[M+K]+

557.07886

233.2

[M+H-H2O]+

501.11296

211.4

[M+HCOO]-

563.11390

234.5

[M+CH3COO]-

577.12955

231.3

[M+Na-2H]-

539.09037

226.5

[M]+

518.11515

227.5

[M]-

518.11625

227.5

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

Alisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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