PubChemLite - Schembl12561362 (C26H27F7O3)

Structural Information

Molecular Formula

SMILES

CCCC1CCC(CC1)C2COC(OC2)C3=CC(=C(C(=C3)F)C(OC4=CC(=C(C(=C4)F)F)F)(F)F)F

InChI

InChI=1S/C26H27F7O3/c1-2-3-14-4-6-15(7-5-14)17-12-34-25(35-13-17)16-8-19(27)23(20(28)9-16)26(32,33)36-18-10-21(29)24(31)22(30)11-18/h8-11,14-15,17,25H,2-7,12-13H2,1H3

InChIKey

FNRHWYUKFOBSQM-UHFFFAOYSA-N

Compound name

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane

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]+	521.19208	230.9
[M+Na]+	543.17402	237.2
[M-H]-	519.17752	234.6
[M+NH4]+	538.21862	233.9
[M+K]+	559.14796	231.9
[M+H-H2O]+	503.18206	213.9
[M+HCOO]-	565.18300	234.3
[M+CH3COO]-	579.19865	246.8
[M+Na-2H]-	541.15947	222.8
[M]+	520.18425	220.5
[M]-	520.18535	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.19208

230.9

[M+Na]+

543.17402

237.2

[M-H]-

519.17752

234.6

[M+NH4]+

538.21862

233.9

[M+K]+

559.14796

231.9

[M+H-H2O]+

503.18206

213.9

[M+HCOO]-

565.18300

234.3

[M+CH3COO]-

579.19865

246.8

[M+Na-2H]-

541.15947

222.8

[M]+

520.18425

220.5

[M]-

520.18535

220.5

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

Schembl12561362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe