PubChemLite - Cdk4/6-in-6 (C22H27ClFN5O3)

Structural Information

Molecular Formula

SMILES

CC(C)N1C2=C(C(=CC(=C2)C3=NC(=NC=C3Cl)N[C@@H]4CCOC[C@H]4O)F)N=C1C(C)(C)O

InChI

InChI=1S/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/t15-,17-/m1/s1

InChIKey

QYJLBHRAPDJOSO-NVXWUHKLSA-N

Compound name

(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol

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]+	464.18593	213.7
[M+Na]+	486.16787	222.0
[M-H]-	462.17137	216.7
[M+NH4]+	481.21247	217.7
[M+K]+	502.14181	215.7
[M+H-H2O]+	446.17591	202.6
[M+HCOO]-	508.17685	217.9
[M+CH3COO]-	522.19250	219.9
[M+Na-2H]-	484.15332	212.1
[M]+	463.17810	215.1
[M]-	463.17920	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.18593

213.7

[M+Na]+

486.16787

222.0

[M-H]-

462.17137

216.7

[M+NH4]+

481.21247

217.7

[M+K]+

502.14181

215.7

[M+H-H2O]+

446.17591

202.6

[M+HCOO]-

508.17685

217.9

[M+CH3COO]-

522.19250

219.9

[M+Na-2H]-

484.15332

212.1

[M]+

463.17810

215.1

[M]-

463.17920

215.1

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

Cdk4/6-in-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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