PubChemLite - Chembl4650277 (C28H36F3N9O)

Structural Information

Molecular Formula

SMILES

CC1(C2=C(NC1=O)N=CN=C2N3CCC(CC3)C4=C(C=CC(=N4)C5=NN=C(C5)C(F)(F)F)NCCNC(C)(C)C)C

InChI

InChI=1S/C28H36F3N9O/c1-26(2,3)35-11-10-32-18-7-6-17(19-14-20(39-38-19)28(29,30)31)36-22(18)16-8-12-40(13-9-16)24-21-23(33-15-34-24)37-25(41)27(21,4)5/h6-7,15-16,32,35H,8-14H2,1-5H3,(H,33,34,37,41)

InChIKey

UVKWCPOZHXNKAZ-UHFFFAOYSA-N

Compound name

4-[4-[3-[2-(tert-butylamino)ethylamino]-6-[5-(trifluoromethyl)-4H-pyrazol-3-yl]pyridin-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

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]+	572.30678	238.9
[M+Na]+	594.28872	244.7
[M-H]-	570.29222	240.0
[M+NH4]+	589.33332	238.9
[M+K]+	610.26266	235.8
[M+H-H2O]+	554.29676	224.4
[M+HCOO]-	616.29770	241.9
[M+CH3COO]-	630.31335	241.2
[M+Na-2H]-	592.27417	236.0
[M]+	571.29895	233.0
[M]-	571.30005	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.30678

238.9

[M+Na]+

594.28872

244.7

[M-H]-

570.29222

240.0

[M+NH4]+

589.33332

238.9

[M+K]+

610.26266

235.8

[M+H-H2O]+

554.29676

224.4

[M+HCOO]-

616.29770

241.9

[M+CH3COO]-

630.31335

241.2

[M+Na-2H]-

592.27417

236.0

[M]+

571.29895

233.0

[M]-

571.30005

233.0

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

Chembl4650277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe