PubChemLite - Schembl2972568 (C29H30N6O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(N1NC(=O)C2=NC=CN=C2)C3=CC=CC=C3)CN4CCN(CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C29H30N6O3/c1-21-24(19-34-13-11-33(12-14-34)18-22-7-8-27-28(15-22)38-20-37-27)16-26(23-5-3-2-4-6-23)35(21)32-29(36)25-17-30-9-10-31-25/h2-10,15-17H,11-14,18-20H2,1H3,(H,32,36)

InChIKey

CKEMLRFZVLENFU-UHFFFAOYSA-N

Compound name

N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-methyl-5-phenylpyrrol-1-yl]pyrazine-2-carboxamide

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]+	511.24523	220.8
[M+Na]+	533.22717	224.6
[M-H]-	509.23067	231.6
[M+NH4]+	528.27177	220.2
[M+K]+	549.20111	219.3
[M+H-H2O]+	493.23521	206.8
[M+HCOO]-	555.23615	231.0
[M+CH3COO]-	569.25180	225.9
[M+Na-2H]-	531.21262	216.3
[M]+	510.23740	219.1
[M]-	510.23850	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.24523

220.8

[M+Na]+

533.22717

224.6

[M-H]-

509.23067

231.6

[M+NH4]+

528.27177

220.2

[M+K]+

549.20111

219.3

[M+H-H2O]+

493.23521

206.8

[M+HCOO]-

555.23615

231.0

[M+CH3COO]-

569.25180

225.9

[M+Na-2H]-

531.21262

216.3

[M]+

510.23740

219.1

[M]-

510.23850

219.1

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

Schembl2972568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe