PubChemLite - Bdbm9577 (C34H36Cl2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC[C@H]([C@H]([C@@H]([C@@H](COCC2=CC=CC=C2)OCC3=CC=C(C=C3)Cl)O)O)OCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C34H36Cl2O6/c35-29-15-11-27(12-16-29)21-41-31(23-39-19-25-7-3-1-4-8-25)33(37)34(38)32(24-40-20-26-9-5-2-6-10-26)42-22-28-13-17-30(36)18-14-28/h1-18,31-34,37-38H,19-24H2/t31-,32-,33-,34-/m1/s1

InChIKey

CZWIYEZYPUVOPN-YFRBGRBWSA-N

Compound name

(2R,3S,4S,5R)-2,5-bis[(4-chlorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol

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]+	611.19618	239.6
[M+Na]+	633.17812	239.5
[M-H]-	609.18162	246.6
[M+NH4]+	628.22272	240.1
[M+K]+	649.15206	233.9
[M+H-H2O]+	593.18616	228.4
[M+HCOO]-	655.18710	244.4
[M+CH3COO]-	669.20275	251.8
[M+Na-2H]-	631.16357	235.2
[M]+	610.18835	247.5
[M]-	610.18945	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.19618

239.6

[M+Na]+

633.17812

239.5

[M-H]-

609.18162

246.6

[M+NH4]+

628.22272

240.1

[M+K]+

649.15206

233.9

[M+H-H2O]+

593.18616

228.4

[M+HCOO]-

655.18710

244.4

[M+CH3COO]-

669.20275

251.8

[M+Na-2H]-

631.16357

235.2

[M]+

610.18835

247.5

[M]-

610.18945

247.5

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

Bdbm9577

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe