PubChemLite - Methanone, (4-(trifluoromethyl)phenyl)(4-(beta-d-xylopyranosyloxy)phenyl)- (C19H17F3O6)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C(F)(F)F)O)O)O

InChI

InChI=1S/C19H17F3O6/c20-19(21,22)12-5-1-10(2-6-12)15(24)11-3-7-13(8-4-11)28-18-17(26)16(25)14(23)9-27-18/h1-8,14,16-18,23,25-26H,9H2/t14-,16+,17-,18+/m1/s1

InChIKey

JGOYJYZVZGDLAZ-SPUZQDLCSA-N

Compound name

[4-(trifluoromethyl)phenyl]-[4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methanone

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]+	399.10500	188.2
[M+Na]+	421.08694	194.1
[M-H]-	397.09044	190.7
[M+NH4]+	416.13154	195.4
[M+K]+	437.06088	191.0
[M+H-H2O]+	381.09498	177.5
[M+HCOO]-	443.09592	197.9
[M+CH3COO]-	457.11157	214.3
[M+Na-2H]-	419.07239	187.5
[M]+	398.09717	182.8
[M]-	398.09827	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.10500

188.2

[M+Na]+

421.08694

194.1

[M-H]-

397.09044

190.7

[M+NH4]+

416.13154

195.4

[M+K]+

437.06088

191.0

[M+H-H2O]+

381.09498

177.5

[M+HCOO]-

443.09592

197.9

[M+CH3COO]-

457.11157

214.3

[M+Na-2H]-

419.07239

187.5

[M]+

398.09717

182.8

[M]-

398.09827

182.8

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

Methanone, (4-(trifluoromethyl)phenyl)(4-(beta-d-xylopyranosyloxy)phenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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