PubChemLite - M75luq6daw (C30H36Cl2N4O2)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC=C(C=C1)CN2CCN(CC2)C3=C(C=CC=N3)C(=O)OC(C)C)CC4=C(C=CC=C4Cl)Cl

InChI

InChI=1S/C30H36Cl2N4O2/c1-4-34(21-26-27(31)8-5-9-28(26)32)19-23-10-12-24(13-11-23)20-35-15-17-36(18-16-35)29-25(7-6-14-33-29)30(37)38-22(2)3/h5-14,22H,4,15-21H2,1-3H3

InChIKey

UTMNVZHLXYBTRN-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

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]+	555.22884	233.3
[M+Na]+	577.21078	236.3
[M-H]-	553.21428	240.3
[M+NH4]+	572.25538	234.5
[M+K]+	593.18472	228.8
[M+H-H2O]+	537.21882	219.0
[M+HCOO]-	599.21976	236.6
[M+CH3COO]-	613.23541	254.6
[M+Na-2H]-	575.19623	228.3
[M]+	554.22101	236.8
[M]-	554.22211	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.22884

233.3

[M+Na]+

577.21078

236.3

[M-H]-

553.21428

240.3

[M+NH4]+

572.25538

234.5

[M+K]+

593.18472

228.8

[M+H-H2O]+

537.21882

219.0

[M+HCOO]-

599.21976

236.6

[M+CH3COO]-

613.23541

254.6

[M+Na-2H]-

575.19623

228.3

[M]+

554.22101

236.8

[M]-

554.22211

236.8

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

M75luq6daw

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe