PubChemLite - (2s,3r,4s,5s,6r)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2h-pyran-3,4,5-triol (C22H27ClO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1

InChIKey

GKTWLVVOULBRDU-BDHVOXNPSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

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]+	439.15181	200.4
[M+Na]+	461.13375	207.2
[M-H]-	437.13725	206.0
[M+NH4]+	456.17835	209.1
[M+K]+	477.10769	203.7
[M+H-H2O]+	421.14179	193.3
[M+HCOO]-	483.14273	209.0
[M+CH3COO]-	497.15838	221.0
[M+Na-2H]-	459.11920	199.7
[M]+	438.14398	204.7
[M]-	438.14508	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.15181

200.4

[M+Na]+

461.13375

207.2

[M-H]-

437.13725

206.0

[M+NH4]+

456.17835

209.1

[M+K]+

477.10769

203.7

[M+H-H2O]+

421.14179

193.3

[M+HCOO]-

483.14273

209.0

[M+CH3COO]-

497.15838

221.0

[M+Na-2H]-

459.11920

199.7

[M]+

438.14398

204.7

[M]-

438.14508

204.7

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

(2s,3r,4s,5s,6r)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2h-pyran-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe