PubChemLite - Etalocib (C33H33FO6)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC=C1OC2=CC=CC=C2C(=O)O)OCCCOC3=CC(=C(C=C3CC)C4=CC=C(C=C4)F)O

InChI

InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)

InChIKey

YFIZRWPXUYFCSN-UHFFFAOYSA-N

Compound name

2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic 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]+	545.23342	236.5
[M+Na]+	567.21536	240.9
[M-H]-	543.21886	244.6
[M+NH4]+	562.25996	239.1
[M+K]+	583.18930	235.2
[M+H-H2O]+	527.22340	222.6
[M+HCOO]-	589.22434	252.2
[M+CH3COO]-	603.23999	248.9
[M+Na-2H]-	565.20081	231.5
[M]+	544.22559	241.2
[M]-	544.22669	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.23342

236.5

[M+Na]+

567.21536

240.9

[M-H]-

543.21886

244.6

[M+NH4]+

562.25996

239.1

[M+K]+

583.18930

235.2

[M+H-H2O]+

527.22340

222.6

[M+HCOO]-

589.22434

252.2

[M+CH3COO]-

603.23999

248.9

[M+Na-2H]-

565.20081

231.5

[M]+

544.22559

241.2

[M]-

544.22669

241.2

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

Etalocib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe