PubChemLite - Crozbaciclib (C28H30F2N6)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C13CCCC3)C=C(C=C2F)C4=NC(=NC=C4F)NC5=NC=C(C=C5)C6CCN(CC6)C

InChI

InChI=1S/C28H30F2N6/c1-17-28(9-3-4-10-28)21-13-20(14-22(29)26(21)33-17)25-23(30)16-32-27(35-25)34-24-6-5-19(15-31-24)18-7-11-36(2)12-8-18/h5-6,13-16,18H,3-4,7-12H2,1-2H3,(H,31,32,34,35)

InChIKey

AEFFENQISAXIKE-UHFFFAOYSA-N

Compound name

5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-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]+	489.25728	220.6
[M+Na]+	511.23922	228.1
[M-H]-	487.24272	227.5
[M+NH4]+	506.28382	227.0
[M+K]+	527.21316	217.8
[M+H-H2O]+	471.24726	204.1
[M+HCOO]-	533.24820	230.1
[M+CH3COO]-	547.26385	225.9
[M+Na-2H]-	509.22467	214.8
[M]+	488.24945	213.9
[M]-	488.25055	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.25728

220.6

[M+Na]+

511.23922

228.1

[M-H]-

487.24272

227.5

[M+NH4]+

506.28382

227.0

[M+K]+

527.21316

217.8

[M+H-H2O]+

471.24726

204.1

[M+HCOO]-

533.24820

230.1

[M+CH3COO]-

547.26385

225.9

[M+Na-2H]-

509.22467

214.8

[M]+

488.24945

213.9

[M]-

488.25055

213.9

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

Crozbaciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe