PubChemLite - Pcs1055 (C27H32N4)

Structural Information

Molecular Formula

SMILES

C1CC2=CC=CC=C2C3=NN=C(C=C3C1)NCCC4CCN(CC4)CC5=CC=CC=C5

InChI

InChI=1S/C27H32N4/c1-2-7-22(8-3-1)20-31-17-14-21(15-18-31)13-16-28-26-19-24-11-6-10-23-9-4-5-12-25(23)27(24)30-29-26/h1-5,7-9,12,19,21H,6,10-11,13-18,20H2,(H,28,29)

InChIKey

ATHZIFFSGSWIAU-UHFFFAOYSA-N

Compound name

N-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-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]+	413.26998	205.3
[M+Na]+	435.25192	207.8
[M-H]-	411.25542	211.2
[M+NH4]+	430.29652	211.8
[M+K]+	451.22586	203.1
[M+H-H2O]+	395.25996	192.1
[M+HCOO]-	457.26090	216.8
[M+CH3COO]-	471.27655	210.5
[M+Na-2H]-	433.23737	208.4
[M]+	412.26215	196.8
[M]-	412.26325	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.26998

205.3

[M+Na]+

435.25192

207.8

[M-H]-

411.25542

211.2

[M+NH4]+

430.29652

211.8

[M+K]+

451.22586

203.1

[M+H-H2O]+

395.25996

192.1

[M+HCOO]-

457.26090

216.8

[M+CH3COO]-

471.27655

210.5

[M+Na-2H]-

433.23737

208.4

[M]+

412.26215

196.8

[M]-

412.26325

196.8

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

Pcs1055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe