PubChemLite - Chembl85082 (C27H27N7O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C(C2=CC=CC=C2)N3CCN(CC3)C4=NC=NC5=C4C=NN5C6=CC=CC=C6

InChI

InChI=1S/C27H27N7O/c1-19-24(20(2)35-31-19)25(21-9-5-3-6-10-21)32-13-15-33(16-14-32)26-23-17-30-34(27(23)29-18-28-26)22-11-7-4-8-12-22/h3-12,17-18,25H,13-16H2,1-2H3

InChIKey

WBASFZZBTMEKQN-UHFFFAOYSA-N

Compound name

3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole

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]+	466.23500	212.5
[M+Na]+	488.21694	219.9
[M-H]-	464.22044	221.1
[M+NH4]+	483.26154	213.0
[M+K]+	504.19088	211.7
[M+H-H2O]+	448.22498	197.4
[M+HCOO]-	510.22592	222.6
[M+CH3COO]-	524.24157	218.5
[M+Na-2H]-	486.20239	209.1
[M]+	465.22717	211.8
[M]-	465.22827	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.23500

212.5

[M+Na]+

488.21694

219.9

[M-H]-

464.22044

221.1

[M+NH4]+

483.26154

213.0

[M+K]+

504.19088

211.7

[M+H-H2O]+

448.22498

197.4

[M+HCOO]-

510.22592

222.6

[M+CH3COO]-

524.24157

218.5

[M+Na-2H]-

486.20239

209.1

[M]+

465.22717

211.8

[M]-

465.22827

211.8

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

Chembl85082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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