PubChemLite - Chembl381449 (C24H24F4O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC)C(=O)OC)/C(=C/CCCC(=O)OC)/C2=CC(=CC(=C2)F)C(F)(F)F

InChI

InChI=1S/C24H24F4O5/c1-14-9-15(12-20(22(14)32-3)23(30)33-4)19(7-5-6-8-21(29)31-2)16-10-17(24(26,27)28)13-18(25)11-16/h7,9-13H,5-6,8H2,1-4H3/b19-7-

InChIKey

AUXDTFNTACXDOW-GXHLCREISA-N

Compound name

methyl 5-[(Z)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate

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]+	469.16326	208.0
[M+Na]+	491.14520	215.2
[M-H]-	467.14870	209.4
[M+NH4]+	486.18980	216.5
[M+K]+	507.11914	211.1
[M+H-H2O]+	451.15324	196.1
[M+HCOO]-	513.15418	221.6
[M+CH3COO]-	527.16983	236.5
[M+Na-2H]-	489.13065	202.6
[M]+	468.15543	210.3
[M]-	468.15653	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.16326

208.0

[M+Na]+

491.14520

215.2

[M-H]-

467.14870

209.4

[M+NH4]+

486.18980

216.5

[M+K]+

507.11914

211.1

[M+H-H2O]+

451.15324

196.1

[M+HCOO]-

513.15418

221.6

[M+CH3COO]-

527.16983

236.5

[M+Na-2H]-

489.13065

202.6

[M]+

468.15543

210.3

[M]-

468.15653

210.3

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

Chembl381449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe