PubChemLite - Nsc651922 (C36H46N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=CC=CC=C2C=C1)CN3CCOCCOCCN(CCOCCOCC3)CC4=C(C=CC5=CC=CC=C54)OC

InChI

InChI=1S/C36H46N2O6/c1-39-35-13-11-29-7-3-5-9-31(29)33(35)27-37-15-19-41-23-25-43-21-17-38(18-22-44-26-24-42-20-16-37)28-34-32-10-6-4-8-30(32)12-14-36(34)40-2/h3-14H,15-28H2,1-2H3

InChIKey

GBWBQAOVOFAEPQ-UHFFFAOYSA-N

Compound name

7,16-bis[(2-methoxynaphthalen-1-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

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]+	603.34288	242.1
[M+Na]+	625.32482	242.2
[M-H]-	601.32832	249.5
[M+NH4]+	620.36942	233.5
[M+K]+	641.29876	243.0
[M+H-H2O]+	585.33286	231.4
[M+HCOO]-	647.33380	244.8
[M+CH3COO]-	661.34945	243.6
[M+Na-2H]-	623.31027	239.3
[M]+	602.33505	236.8
[M]-	602.33615	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.34288

242.1

[M+Na]+

625.32482

242.2

[M-H]-

601.32832

249.5

[M+NH4]+

620.36942

233.5

[M+K]+

641.29876

243.0

[M+H-H2O]+

585.33286

231.4

[M+HCOO]-

647.33380

244.8

[M+CH3COO]-

661.34945

243.6

[M+Na-2H]-

623.31027

239.3

[M]+

602.33505

236.8

[M]-

602.33615

236.8

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

Nsc651922

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe