PubChemLite - Nsc709484 (C31H32N4O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CN3C4=CC=CC=C4N=C3C(=C)N2C5=CC=C(C=C5)OCCN6CCCCC6

InChI

InChI=1S/C31H32N4O2/c1-23-31-32-28-8-4-5-9-29(28)34(31)22-30(24-10-14-26(36-2)15-11-24)35(23)25-12-16-27(17-13-25)37-21-20-33-18-6-3-7-19-33/h4-5,8-17,22H,1,3,6-7,18-21H2,2H3

InChIKey

INJDFHJYJUGOAJ-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-1-methylidene-2-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazino[1,2-a]benzimidazole

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]+	493.25981	226.0
[M+Na]+	515.24175	231.6
[M-H]-	491.24525	233.7
[M+NH4]+	510.28635	229.8
[M+K]+	531.21569	222.0
[M+H-H2O]+	475.24979	210.3
[M+HCOO]-	537.25073	236.9
[M+CH3COO]-	551.26638	231.1
[M+Na-2H]-	513.22720	223.9
[M]+	492.25198	224.5
[M]-	492.25308	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.25981

226.0

[M+Na]+

515.24175

231.6

[M-H]-

491.24525

233.7

[M+NH4]+

510.28635

229.8

[M+K]+

531.21569

222.0

[M+H-H2O]+

475.24979

210.3

[M+HCOO]-

537.25073

236.9

[M+CH3COO]-

551.26638

231.1

[M+Na-2H]-

513.22720

223.9

[M]+

492.25198

224.5

[M]-

492.25308

224.5

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

Nsc709484

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe