PubChemLite - Dm-1157 (C28H31ClN6)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1NC(C2=CC=CC=N2)C3=CC=CC=N3)CCCNC4=C5C=CC(=CC5=NC=C4)Cl

InChI

InChI=1S/C28H31ClN6/c29-21-8-9-23-24(10-16-33-27(23)20-21)30-15-5-17-35-18-11-22(12-19-35)34-28(25-6-1-3-13-31-25)26-7-2-4-14-32-26/h1-4,6-10,13-14,16,20,22,28,34H,5,11-12,15,17-19H2,(H,30,33)

InChIKey

QRCZXFIANKOFOR-UHFFFAOYSA-N

Compound name

7-chloro-N-[3-[4-(dipyridin-2-ylmethylamino)piperidin-1-yl]propyl]quinolin-4-amine

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]+	487.23714	215.0
[M+Na]+	509.21908	217.2
[M-H]-	485.22258	220.1
[M+NH4]+	504.26368	216.2
[M+K]+	525.19302	207.1
[M+H-H2O]+	469.22712	199.2
[M+HCOO]-	531.22806	222.9
[M+CH3COO]-	545.24371	218.8
[M+Na-2H]-	507.20453	218.8
[M]+	486.22931	211.2
[M]-	486.23041	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.23714

215.0

[M+Na]+

509.21908

217.2

[M-H]-

485.22258

220.1

[M+NH4]+

504.26368

216.2

[M+K]+

525.19302

207.1

[M+H-H2O]+

469.22712

199.2

[M+HCOO]-

531.22806

222.9

[M+CH3COO]-

545.24371

218.8

[M+Na-2H]-

507.20453

218.8

[M]+

486.22931

211.2

[M]-

486.23041

211.2

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

Dm-1157

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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