PubChemLite - Chembl205558 (C21H23ClO5)

Structural Information

Molecular Formula

SMILES

CO[C@H]1[C@H]2[C@@H](CO[C@H](O2)C3=CC=C(C=C3)Cl)O[C@H]([C@@H]1OC)C4=CC=CC=C4

InChI

InChI=1S/C21H23ClO5/c1-23-19-17(13-6-4-3-5-7-13)26-16-12-25-21(27-18(16)20(19)24-2)14-8-10-15(22)11-9-14/h3-11,16-21H,12H2,1-2H3/t16-,17+,18-,19+,20+,21-/m1/s1

InChIKey

RSNUMYSIXPOBFI-ZWJPJJENSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-2-(4-chlorophenyl)-7,8-dimethoxy-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

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]+	391.13068	193.6
[M+Na]+	413.11262	200.1
[M-H]-	389.11612	205.2
[M+NH4]+	408.15722	202.5
[M+K]+	429.08656	199.3
[M+H-H2O]+	373.12066	184.4
[M+HCOO]-	435.12160	202.8
[M+CH3COO]-	449.13725	203.2
[M+Na-2H]-	411.09807	196.0
[M]+	390.12285	197.3
[M]-	390.12395	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.13068

193.6

[M+Na]+

413.11262

200.1

[M-H]-

389.11612

205.2

[M+NH4]+

408.15722

202.5

[M+K]+

429.08656

199.3

[M+H-H2O]+

373.12066

184.4

[M+HCOO]-

435.12160

202.8

[M+CH3COO]-

449.13725

203.2

[M+Na-2H]-

411.09807

196.0

[M]+

390.12285

197.3

[M]-

390.12395

197.3

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

Chembl205558

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe