PubChemLite - (4-chloro-3-(4-ethoxybenzyl)phenyl)((3as,5r,6s,6as)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone (C23H25ClO6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C(=O)[C@H]3[C@H]([C@H]4[C@@H](O3)OC(O4)(C)C)O)Cl

InChI

InChI=1S/C23H25ClO6/c1-4-27-16-8-5-13(6-9-16)11-15-12-14(7-10-17(15)24)18(25)20-19(26)21-22(28-20)30-23(2,3)29-21/h5-10,12,19-22,26H,4,11H2,1-3H3/t19-,20+,21+,22+/m1/s1

InChIKey

TUBVOYXRJBKZBN-MLNNCEHLSA-N

Compound name

[(3aS,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]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]+	433.14125	202.5
[M+Na]+	455.12319	211.0
[M-H]-	431.12669	214.4
[M+NH4]+	450.16779	215.3
[M+K]+	471.09713	209.3
[M+H-H2O]+	415.13123	198.1
[M+HCOO]-	477.13217	213.5
[M+CH3COO]-	491.14782	224.9
[M+Na-2H]-	453.10864	200.4
[M]+	432.13342	210.7
[M]-	432.13452	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.14125

202.5

[M+Na]+

455.12319

211.0

[M-H]-

431.12669

214.4

[M+NH4]+

450.16779

215.3

[M+K]+

471.09713

209.3

[M+H-H2O]+

415.13123

198.1

[M+HCOO]-

477.13217

213.5

[M+CH3COO]-

491.14782

224.9

[M+Na-2H]-

453.10864

200.4

[M]+

432.13342

210.7

[M]-

432.13452

210.7

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

(4-chloro-3-(4-ethoxybenzyl)phenyl)((3as,5r,6s,6as)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe