PubChemLite - 110406-30-9 (C30H36ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)CCN2CCCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H36ClN3O2/c31-24-14-12-22(13-15-24)21-28-26-10-4-5-11-27(26)30(36)34(32-28)25-9-6-18-33(19-16-25)20-17-29(35)23-7-2-1-3-8-23/h4-5,10-15,23,25H,1-3,6-9,16-21H2

InChIKey

WWRSLFMZGIGDEM-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methyl]-2-[1-(3-cyclohexyl-3-oxopropyl)azepan-4-yl]phthalazin-1-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]+	506.25688	227.5
[M+Na]+	528.23882	230.2
[M-H]-	504.24232	234.6
[M+NH4]+	523.28342	230.2
[M+K]+	544.21276	225.8
[M+H-H2O]+	488.24686	212.9
[M+HCOO]-	550.24780	231.1
[M+CH3COO]-	564.26345	231.1
[M+Na-2H]-	526.22427	223.1
[M]+	505.24905	220.2
[M]-	505.25015	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.25688

227.5

[M+Na]+

528.23882

230.2

[M-H]-

504.24232

234.6

[M+NH4]+

523.28342

230.2

[M+K]+

544.21276

225.8

[M+H-H2O]+

488.24686

212.9

[M+HCOO]-

550.24780

231.1

[M+CH3COO]-

564.26345

231.1

[M+Na-2H]-

526.22427

223.1

[M]+

505.24905

220.2

[M]-

505.25015

220.2

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

110406-30-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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