Clobenoside (C25H32Cl2O6)

Structural Information

Molecular Formula

SMILES

CCCO[C@@H]1[C@H](C(O[C@@H]1[C@@H](COCC2=CC=C(C=C2)Cl)OCC3=CC=C(C=C3)Cl)OCC)O

InChI

InChI=1S/C25H32Cl2O6/c1-3-13-31-24-22(28)25(30-4-2)33-23(24)21(32-15-18-7-11-20(27)12-8-18)16-29-14-17-5-9-19(26)10-6-17/h5-12,21-25,28H,3-4,13-16H2,1-2H3/t21-,22-,23-,24-,25?/m1/s1

InChIKey

UOYOWSGCMGEQHC-MSEXXDKFSA-N

Compound name

(3R,4R,5R)-5-[(1R)-1,2-bis[(4-chlorophenyl)methoxy]ethyl]-2-ethoxy-4-propoxyoxolan-3-ol

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]+	499.164876	218.1
[M+Na]+	521.146818	223.3
[M-H]-	497.150324	225.8
[M+NH4]+	516.191423	226.3
[M+K]+	537.120758	218.9
[M+H-H2O]+	481.154860	210.4
[M+HCOO]-	543.155801	226.1
[M+CH3COO]-	557.171451	234.9
[M+Na-2H]-	519.132266	213.3
[M]+	498.15705142	228.7
[M]-	498.15814858	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.164876

218.1

[M+Na]+

521.146818

223.3

[M-H]-

497.150324

225.8

[M+NH4]+

516.191423

226.3

[M+K]+

537.120758

218.9

[M+H-H2O]+

481.154860

210.4

[M+HCOO]-

543.155801

226.1

[M+CH3COO]-

557.171451

234.9

[M+Na-2H]-

519.132266

213.3

[M]+

498.15705142

228.7

[M]-

498.15814858

228.7

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

Clobenoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe