PubChemLite - Oxt-328 (C28H34FO7PS)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(OCC)OCCCCOC(=O)CC1=C(/C(=C/C2=CC=C(C=C2)S(=O)C)/C3=C1C=C(C=C3)F)C

InChI

InChI=1S/C28H34FO7PS/c1-5-34-37(31,35-6-2)36-16-8-7-15-33-28(30)19-26-20(3)25(24-14-11-22(29)18-27(24)26)17-21-9-12-23(13-10-21)38(4)32/h9-14,17-18H,5-8,15-16,19H2,1-4H3/b25-17-

InChIKey

DTBSJPFGPBZPHE-UQQQWYQISA-N

Compound name

4-diethoxyphosphoryloxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

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]+	565.18198	234.5
[M+Na]+	587.16392	238.6
[M-H]-	563.16742	238.7
[M+NH4]+	582.20852	242.3
[M+K]+	603.13786	235.0
[M+H-H2O]+	547.17196	222.9
[M+HCOO]-	609.17290	252.1
[M+CH3COO]-	623.18855	251.6
[M+Na-2H]-	585.14937	227.1
[M]+	564.17415	246.8
[M]-	564.17525	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.18198

234.5

[M+Na]+

587.16392

238.6

[M-H]-

563.16742

238.7

[M+NH4]+

582.20852

242.3

[M+K]+

603.13786

235.0

[M+H-H2O]+

547.17196

222.9

[M+HCOO]-

609.17290

252.1

[M+CH3COO]-

623.18855

251.6

[M+Na-2H]-

585.14937

227.1

[M]+

564.17415

246.8

[M]-

564.17525

246.8

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

Oxt-328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe