PubChemLite - Nsc665299 (C38H42N4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C#CC2(CCN(CC2)CC3=CC=CC=C3)NC4=CC=CC=C4)NC5=CC=CC=C5)CC6=CC=CC=C6

InChI

InChI=1S/C38H42N4/c1-5-13-33(14-6-1)31-41-27-23-37(24-28-41,39-35-17-9-3-10-18-35)21-22-38(40-36-19-11-4-12-20-36)25-29-42(30-26-38)32-34-15-7-2-8-16-34/h1-20,39-40H,23-32H2

InChIKey

HUMBBWRZWQOMRB-UHFFFAOYSA-N

Compound name

4-[2-(4-anilino-1-benzylpiperidin-4-yl)ethynyl]-1-benzyl-N-phenylpiperidin-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]+	555.34822	241.0
[M+Na]+	577.33016	243.4
[M-H]-	553.33366	246.7
[M+NH4]+	572.37476	241.6
[M+K]+	593.30410	227.0
[M+H-H2O]+	537.33820	217.7
[M+HCOO]-	599.33914	246.8
[M+CH3COO]-	613.35479	240.8
[M+Na-2H]-	575.31561	238.9
[M]+	554.34039	223.6
[M]-	554.34149	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.34822

241.0

[M+Na]+

577.33016

243.4

[M-H]-

553.33366

246.7

[M+NH4]+

572.37476

241.6

[M+K]+

593.30410

227.0

[M+H-H2O]+

537.33820

217.7

[M+HCOO]-

599.33914

246.8

[M+CH3COO]-

613.35479

240.8

[M+Na-2H]-

575.31561

238.9

[M]+

554.34039

223.6

[M]-

554.34149

223.6

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

Nsc665299

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe