864070-37-1 (C19H21ClO6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)O

InChI

InChI=1S/C19H21ClO6/c20-14-6-3-11(8-12(14)7-10-1-4-13(22)5-2-10)19-18(25)17(24)16(23)15(9-21)26-19/h1-6,8,15-19,21-25H,7,9H2/t15-,16-,17+,18-,19+/m1/s1

InChIKey

ODQAIMBPQWETBE-FQBWVUSXSA-N

Compound name

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-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]+	381.109936	186.6
[M+Na]+	403.091878	193.5
[M-H]-	379.095384	191.0
[M+NH4]+	398.136483	195.0
[M+K]+	419.065818	188.4
[M+H-H2O]+	363.099920	179.8
[M+HCOO]-	425.100861	194.4
[M+CH3COO]-	439.116511	208.4
[M+Na-2H]-	401.077326	185.1
[M]+	380.10211142	186.2
[M]-	380.10320858	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.109936

186.6

[M+Na]+

403.091878

193.5

[M-H]-

379.095384

191.0

[M+NH4]+

398.136483

195.0

[M+K]+

419.065818

188.4

[M+H-H2O]+

363.099920

179.8

[M+HCOO]-

425.100861

194.4

[M+CH3COO]-

439.116511

208.4

[M+Na-2H]-

401.077326

185.1

[M]+

380.10211142

186.2

[M]-

380.10320858

186.2

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

864070-37-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe