PubChemLite - Chembl216395 (C35H35NO5)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC2=C1C=CC(=C2)C(=O)C3=CC=CC=C3)OCCCN4C=CC5=C4C=CC=C5OC(C)(C)C(=O)O

InChI

InChI=1S/C35H35NO5/c1-4-10-28-27-17-15-26(33(37)24-11-6-5-7-12-24)23-25(27)16-18-31(28)40-22-9-20-36-21-19-29-30(36)13-8-14-32(29)41-35(2,3)34(38)39/h5-8,11-19,21,23H,4,9-10,20,22H2,1-3H3,(H,38,39)

InChIKey

PTLLEIWUBIYUFA-UHFFFAOYSA-N

Compound name

2-[1-[3-(6-benzoyl-1-propylnaphthalen-2-yl)oxypropyl]indol-4-yl]oxy-2-methylpropanoic 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]+	550.25878	240.5
[M+Na]+	572.24072	244.8
[M-H]-	548.24422	248.7
[M+NH4]+	567.28532	245.7
[M+K]+	588.21466	238.9
[M+H-H2O]+	532.24876	228.9
[M+HCOO]-	594.24970	254.3
[M+CH3COO]-	608.26535	251.6
[M+Na-2H]-	570.22617	238.8
[M]+	549.25095	247.2
[M]-	549.25205	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.25878

240.5

[M+Na]+

572.24072

244.8

[M-H]-

548.24422

248.7

[M+NH4]+

567.28532

245.7

[M+K]+

588.21466

238.9

[M+H-H2O]+

532.24876

228.9

[M+HCOO]-

594.24970

254.3

[M+CH3COO]-

608.26535

251.6

[M+Na-2H]-

570.22617

238.8

[M]+

549.25095

247.2

[M]-

549.25205

247.2

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

Chembl216395

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe