PubChemLite - Schembl1767655 (C20H21ClO7)

Structural Information

Molecular Formula

SMILES

C1[C@]2([C@H]([C@@H]([C@H]([C@@](O1)(O2)C3=CC(=C(C=C3)Cl)CC4=CC=C(C=C4)O)O)O)O)CO

InChI

InChI=1S/C20H21ClO7/c21-15-6-3-13(8-12(15)7-11-1-4-14(23)5-2-11)20-18(26)16(24)17(25)19(9-22,28-20)10-27-20/h1-6,8,16-18,22-26H,7,9-10H2/t16-,17-,18+,19-,20-/m0/s1

InChIKey

UHORDSFKUFJGMW-KNJMJIDISA-N

Compound name

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-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]+	409.10488	189.9
[M+Na]+	431.08682	198.4
[M-H]-	407.09032	194.9
[M+NH4]+	426.13142	203.2
[M+K]+	447.06076	194.8
[M+H-H2O]+	391.09486	185.5
[M+HCOO]-	453.09580	195.5
[M+CH3COO]-	467.11145	198.9
[M+Na-2H]-	429.07227	193.1
[M]+	408.09705	193.0
[M]-	408.09815	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.10488

189.9

[M+Na]+

431.08682

198.4

[M-H]-

407.09032

194.9

[M+NH4]+

426.13142

203.2

[M+K]+

447.06076

194.8

[M+H-H2O]+

391.09486

185.5

[M+HCOO]-

453.09580

195.5

[M+CH3COO]-

467.11145

198.9

[M+Na-2H]-

429.07227

193.1

[M]+

408.09705

193.0

[M]-

408.09815

193.0

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

Schembl1767655

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe