PubChemLite - 2-{5-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]indol-1-yl}ethanoic acid (C24H23F3N2O5)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC2=C1ON=C2C(F)(F)F)OCCCOC3=CC4=C(C=C3)N(C=C4)CC(=O)O

InChI

InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)

InChIKey

TWVYNPULGKGJOS-UHFFFAOYSA-N

Compound name

2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]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]+	477.16318	212.3
[M+Na]+	499.14512	222.3
[M-H]-	475.14862	215.3
[M+NH4]+	494.18972	221.4
[M+K]+	515.11906	217.7
[M+H-H2O]+	459.15316	201.8
[M+HCOO]-	521.15410	227.1
[M+CH3COO]-	535.16975	233.2
[M+Na-2H]-	497.13057	212.2
[M]+	476.15535	220.5
[M]-	476.15645	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.16318

212.3

[M+Na]+

499.14512

222.3

[M-H]-

475.14862

215.3

[M+NH4]+

494.18972

221.4

[M+K]+

515.11906

217.7

[M+H-H2O]+

459.15316

201.8

[M+HCOO]-

521.15410

227.1

[M+CH3COO]-

535.16975

233.2

[M+Na-2H]-

497.13057

212.2

[M]+

476.15535

220.5

[M]-

476.15645

220.5

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

2-{5-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]indol-1-yl}ethanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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