PubChemLite - 714269-57-5 (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	201.5
[M+Na]+	461.13375	214.2
[M+NH4]+	456.17835	207.9
[M+K]+	477.10769	206.9
[M-H]-	437.13725	205.8
[M+Na-2H]-	459.11920	206.7
[M]+	438.14398	204.9
[M]-	438.14508	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.15181

201.5

[M+Na]+

461.13375

214.2

[M+NH4]+

456.17835

207.9

[M+K]+

477.10769

206.9

[M-H]-

437.13725

205.8

[M+Na-2H]-

459.11920

206.7

[M]+

438.14398

204.9

[M]-

438.14508

204.9

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

714269-57-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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