PubChemLite - 3-[4-(1-carboxy-l-(3,4-methylenedioxyphenyl)-methoxy)-3,5-dipropylphenylmethyl]-3h-imidazo[4,5-c]pyridine (C28H29N3O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=CC(=C1OC(C2=CC3=C(C=C2)OCO3)C(=O)O)CCC)CN4C=NC5=C4C=NC=C5

InChI

InChI=1S/C28H29N3O5/c1-3-5-19-11-18(15-31-16-30-22-9-10-29-14-23(22)31)12-20(6-4-2)26(19)36-27(28(32)33)21-7-8-24-25(13-21)35-17-34-24/h7-14,16,27H,3-6,15,17H2,1-2H3,(H,32,33)

InChIKey

PUWQCIZBOVNVCN-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)-2-[4-(imidazo[4,5-c]pyridin-3-ylmethyl)-2,6-dipropylphenoxy]acetic acid

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]+	488.21800	219.1
[M+Na]+	510.19994	225.7
[M-H]-	486.20344	227.4
[M+NH4]+	505.24454	223.9
[M+K]+	526.17388	222.3
[M+H-H2O]+	470.20798	208.9
[M+HCOO]-	532.20892	232.2
[M+CH3COO]-	546.22457	226.5
[M+Na-2H]-	508.18539	216.2
[M]+	487.21017	226.9
[M]-	487.21127	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.21800

219.1

[M+Na]+

510.19994

225.7

[M-H]-

486.20344

227.4

[M+NH4]+

505.24454

223.9

[M+K]+

526.17388

222.3

[M+H-H2O]+

470.20798

208.9

[M+HCOO]-

532.20892

232.2

[M+CH3COO]-

546.22457

226.5

[M+Na-2H]-

508.18539

216.2

[M]+

487.21017

226.9

[M]-

487.21127

226.9

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

3-[4-(1-carboxy-l-(3,4-methylenedioxyphenyl)-methoxy)-3,5-dipropylphenylmethyl]-3h-imidazo[4,5-c]pyridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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