PubChemLite - Chembl348667 (C27H36N6O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C#N)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C

InChI

InChI=1S/C27H36N6O/c1-19-17-32(14-15-33(19)22(4)24-8-6-23(16-28)7-9-24)27(5)10-12-31(13-11-27)26(34)25-20(2)29-18-30-21(25)3/h6-9,18-19,22H,10-15,17H2,1-5H3/t19-,22-/m0/s1

InChIKey

KQHWUFNWNPCEGY-UGKGYDQZSA-N

Compound name

4-[(1S)-1-[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]ethyl]benzonitrile

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]+	461.30235	210.4
[M+Na]+	483.28429	215.7
[M-H]-	459.28779	211.6
[M+NH4]+	478.32889	211.9
[M+K]+	499.25823	206.5
[M+H-H2O]+	443.29233	189.5
[M+HCOO]-	505.29327	213.0
[M+CH3COO]-	519.30892	213.1
[M+Na-2H]-	481.26974	205.4
[M]+	460.29452	199.1
[M]-	460.29562	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.30235

210.4

[M+Na]+

483.28429

215.7

[M-H]-

459.28779

211.6

[M+NH4]+

478.32889

211.9

[M+K]+

499.25823

206.5

[M+H-H2O]+

443.29233

189.5

[M+HCOO]-

505.29327

213.0

[M+CH3COO]-

519.30892

213.1

[M+Na-2H]-

481.26974

205.4

[M]+

460.29452

199.1

[M]-

460.29562

199.1

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

Chembl348667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe