PubChemLite - (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl)tetrahydro-2h-pyran-3,4,5-triyl triacetate (C29H33ClO10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3/t25-,26+,27-,28+,29+/m1/s1

InChIKey

DKOQYKRDCDCNOR-ZCCUTQAASA-N

Compound name

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate

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]+	577.18348	229.5
[M+Na]+	599.16542	233.3
[M-H]-	575.16892	239.3
[M+NH4]+	594.21002	232.5
[M+K]+	615.13936	234.0
[M+H-H2O]+	559.17346	220.1
[M+HCOO]-	621.17440	239.2
[M+CH3COO]-	635.19005	255.3
[M+Na-2H]-	597.15087	222.5
[M]+	576.17565	241.8
[M]-	576.17675	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.18348

229.5

[M+Na]+

599.16542

233.3

[M-H]-

575.16892

239.3

[M+NH4]+

594.21002

232.5

[M+K]+

615.13936

234.0

[M+H-H2O]+

559.17346

220.1

[M+HCOO]-

621.17440

239.2

[M+CH3COO]-

635.19005

255.3

[M+Na-2H]-

597.15087

222.5

[M]+

576.17565

241.8

[M]-

576.17675

241.8

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

(2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl)tetrahydro-2h-pyran-3,4,5-triyl triacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe