PubChemLite - Nsc707794 (C27H28F6O6)

Structural Information

Molecular Formula

SMILES

CCCCCC=C(C1=CC(=C(C(=C1)C(F)(F)F)OC)C(=O)OC)C2=CC(=C(C(=C2)C(F)(F)F)OC)C(=O)OC

InChI

InChI=1S/C27H28F6O6/c1-6-7-8-9-10-17(15-11-18(24(34)38-4)22(36-2)20(13-15)26(28,29)30)16-12-19(25(35)39-5)23(37-3)21(14-16)27(31,32)33/h10-14H,6-9H2,1-5H3

InChIKey

KKLAVHRHCFFJMT-UHFFFAOYSA-N

Compound name

methyl 2-methoxy-5-[1-[4-methoxy-3-methoxycarbonyl-5-(trifluoromethyl)phenyl]hept-1-enyl]-3-(trifluoromethyl)benzoate

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]+	563.18628	229.2
[M+Na]+	585.16822	236.1
[M-H]-	561.17172	227.9
[M+NH4]+	580.21282	233.9
[M+K]+	601.14216	232.3
[M+H-H2O]+	545.17626	215.6
[M+HCOO]-	607.17720	238.1
[M+CH3COO]-	621.19285	253.3
[M+Na-2H]-	583.15367	222.2
[M]+	562.17845	231.0
[M]-	562.17955	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.18628

229.2

[M+Na]+

585.16822

236.1

[M-H]-

561.17172

227.9

[M+NH4]+

580.21282

233.9

[M+K]+

601.14216

232.3

[M+H-H2O]+

545.17626

215.6

[M+HCOO]-

607.17720

238.1

[M+CH3COO]-

621.19285

253.3

[M+Na-2H]-

583.15367

222.2

[M]+

562.17845

231.0

[M]-

562.17955

231.0

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

Nsc707794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe