PubChemLite - 1204185-88-5 (C18H21F3O5)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@@H]2[C@H]1OC(C2)O)/C=C/[C@H](COC3=CC=CC(=C3)C(F)(F)F)O)O

InChI

InChI=1S/C18H21F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-6,11,13-17,22-24H,7-9H2/b5-4+/t11-,13-,14-,15-,16+,17?/m1/s1

InChIKey

RCIZQFNBJUSVHP-IECRFCCBSA-N

Compound name

(3aR,4R,5R,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

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]+	375.14138	184.0
[M+Na]+	397.12332	189.3
[M-H]-	373.12682	184.2
[M+NH4]+	392.16792	197.4
[M+K]+	413.09726	185.5
[M+H-H2O]+	357.13136	177.3
[M+HCOO]-	419.13230	193.9
[M+CH3COO]-	433.14795	208.1
[M+Na-2H]-	395.10877	180.8
[M]+	374.13355	179.3
[M]-	374.13465	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14138

184.0

[M+Na]+

397.12332

189.3

[M-H]-

373.12682

184.2

[M+NH4]+

392.16792

197.4

[M+K]+

413.09726

185.5

[M+H-H2O]+

357.13136

177.3

[M+HCOO]-

419.13230

193.9

[M+CH3COO]-

433.14795

208.1

[M+Na-2H]-

395.10877

180.8

[M]+

374.13355

179.3

[M]-

374.13465

179.3

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

1204185-88-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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