PubChemLite - Inixaciclib (C26H30F2N6O)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCOC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=NC=C(C=C4)C5CCN(CC5)C

InChI

InChI=1S/C26H30F2N6O/c1-16(2)34-10-11-35-25-20(27)12-19(13-22(25)34)24-21(28)15-30-26(32-24)31-23-5-4-18(14-29-23)17-6-8-33(3)9-7-17/h4-5,12-17H,6-11H2,1-3H3,(H,29,30,31,32)

InChIKey

YZSCPLGKKMSBMV-UHFFFAOYSA-N

Compound name

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpiperidin-4-yl)pyridin-2-yl]pyrimidin-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]+	481.25218	226.8
[M+Na]+	503.23412	232.2
[M-H]-	479.23762	230.3
[M+NH4]+	498.27872	225.9
[M+K]+	519.20806	223.7
[M+H-H2O]+	463.24216	209.1
[M+HCOO]-	525.24310	231.6
[M+CH3COO]-	539.25875	230.2
[M+Na-2H]-	501.21957	223.9
[M]+	480.24435	219.9
[M]-	480.24545	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.25218

226.8

[M+Na]+

503.23412

232.2

[M-H]-

479.23762

230.3

[M+NH4]+

498.27872

225.9

[M+K]+

519.20806

223.7

[M+H-H2O]+

463.24216

209.1

[M+HCOO]-

525.24310

231.6

[M+CH3COO]-

539.25875

230.2

[M+Na-2H]-

501.21957

223.9

[M]+

480.24435

219.9

[M]-

480.24545

219.9

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

Inixaciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe