PubChemLite - 503068-36-8 (C28H35Cl2NO6)

Structural Information

Molecular Formula

SMILES

CC1(OCC2=C(O1)C=CC(=C2)[C@@H]3CN(C(=O)O3)CCCCCCOCCOCC4=C(C=CC=C4Cl)Cl)C

InChI

InChI=1S/C28H35Cl2NO6/c1-28(2)35-18-21-16-20(10-11-25(21)37-28)26-17-31(27(32)36-26)12-5-3-4-6-13-33-14-15-34-19-22-23(29)8-7-9-24(22)30/h7-11,16,26H,3-6,12-15,17-19H2,1-2H3/t26-/m0/s1

InChIKey

XQWNKZGGCAFXHI-SANMLTNESA-N

Compound name

(5R)-3-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl]-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one

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]+	552.19142	234.6
[M+Na]+	574.17336	240.7
[M-H]-	550.17686	243.6
[M+NH4]+	569.21796	240.1
[M+K]+	590.14730	237.7
[M+H-H2O]+	534.18140	225.4
[M+HCOO]-	596.18234	237.4
[M+CH3COO]-	610.19799	246.8
[M+Na-2H]-	572.15881	231.4
[M]+	551.18359	245.6
[M]-	551.18469	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.19142

234.6

[M+Na]+

574.17336

240.7

[M-H]-

550.17686

243.6

[M+NH4]+

569.21796

240.1

[M+K]+

590.14730

237.7

[M+H-H2O]+

534.18140

225.4

[M+HCOO]-

596.18234

237.4

[M+CH3COO]-

610.19799

246.8

[M+Na-2H]-

572.15881

231.4

[M]+

551.18359

245.6

[M]-

551.18469

245.6

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

503068-36-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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