PubChemLite - Ablukast (C28H34O8)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCCOC2=C(C=C3CCC(OC3=C2)C(=O)O)C(=O)C

InChI

InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)

InChIKey

FGGYJWZYDAROFF-UHFFFAOYSA-N

Compound name

6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic 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]+	499.23265	220.6
[M+Na]+	521.21459	223.2
[M-H]-	497.21809	224.7
[M+NH4]+	516.25919	225.2
[M+K]+	537.18853	221.7
[M+H-H2O]+	481.22263	211.0
[M+HCOO]-	543.22357	231.6
[M+CH3COO]-	557.23922	242.7
[M+Na-2H]-	519.20004	215.6
[M]+	498.22482	227.1
[M]-	498.22592	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.23265

220.6

[M+Na]+

521.21459

223.2

[M-H]-

497.21809

224.7

[M+NH4]+

516.25919

225.2

[M+K]+

537.18853

221.7

[M+H-H2O]+

481.22263

211.0

[M+HCOO]-

543.22357

231.6

[M+CH3COO]-

557.23922

242.7

[M+Na-2H]-

519.20004

215.6

[M]+

498.22482

227.1

[M]-

498.22592

227.1

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

Ablukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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