PubChemLite - 164071-35-6 (C27H36N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=N1)N3CCCCC3)C(=O)N(N(C2=O)CCCN4CCN(CC4)C5=CC=CC=C5)C

InChI

InChI=1S/C27H36N6O2/c1-21-20-23-24(25(28-21)32-13-7-4-8-14-32)27(35)29(2)33(26(23)34)15-9-12-30-16-18-31(19-17-30)22-10-5-3-6-11-22/h3,5-6,10-11,20H,4,7-9,12-19H2,1-2H3

InChIKey

CIBWRRRRKSLETI-UHFFFAOYSA-N

Compound name

3,7-dimethyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-5-piperidin-1-ylpyrido[3,4-d]pyridazine-1,4-dione

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]+	477.29726	228.2
[M+Na]+	499.27920	232.9
[M-H]-	475.28270	231.5
[M+NH4]+	494.32380	227.3
[M+K]+	515.25314	223.2
[M+H-H2O]+	459.28724	211.1
[M+HCOO]-	521.28818	233.0
[M+CH3COO]-	535.30383	231.1
[M+Na-2H]-	497.26465	224.9
[M]+	476.28943	222.6
[M]-	476.29053	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.29726

228.2

[M+Na]+

499.27920

232.9

[M-H]-

475.28270

231.5

[M+NH4]+

494.32380

227.3

[M+K]+

515.25314

223.2

[M+H-H2O]+

459.28724

211.1

[M+HCOO]-

521.28818

233.0

[M+CH3COO]-

535.30383

231.1

[M+Na-2H]-

497.26465

224.9

[M]+

476.28943

222.6

[M]-

476.29053

222.6

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

164071-35-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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