PubChemLite - Pentamidine cogener (C24H28N4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=NCCN2)OC/C=C/COC3=C(C=C(C=C3)C4=NCCN4)OC

InChI

InChI=1S/C24H28N4O4/c1-29-21-15-17(23-25-9-10-26-23)5-7-19(21)31-13-3-4-14-32-20-8-6-18(16-22(20)30-2)24-27-11-12-28-24/h3-8,15-16H,9-14H2,1-2H3,(H,25,26)(H,27,28)/b4-3+

InChIKey

MYSGVUFREQWWGZ-ONEGZZNKSA-N

Compound name

2-[4-[(E)-4-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenoxy]but-2-enoxy]-3-methoxyphenyl]-4,5-dihydro-1H-imidazole

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]+	437.21834	203.0
[M+Na]+	459.20028	207.4
[M-H]-	435.20378	208.1
[M+NH4]+	454.24488	208.4
[M+K]+	475.17422	201.0
[M+H-H2O]+	419.20832	190.9
[M+HCOO]-	481.20926	217.8
[M+CH3COO]-	495.22491	209.6
[M+Na-2H]-	457.18573	199.4
[M]+	436.21051	203.6
[M]-	436.21161	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.21834

203.0

[M+Na]+

459.20028

207.4

[M-H]-

435.20378

208.1

[M+NH4]+

454.24488

208.4

[M+K]+

475.17422

201.0

[M+H-H2O]+

419.20832

190.9

[M+HCOO]-

481.20926

217.8

[M+CH3COO]-

495.22491

209.6

[M+Na-2H]-

457.18573

199.4

[M]+

436.21051

203.6

[M]-

436.21161

203.6

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

Pentamidine cogener

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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