CID 3047433

Sulfonyl-4,4' di(phenoxy-2 octanoate d'ethyle) [french]

Structural Information

Molecular Formula
C32H46O8S
SMILES
CCCCCCC(C(=O)OCC)OC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)OC(CCCCCC)C(=O)OCC
InChI
InChI=1S/C32H46O8S/c1-5-9-11-13-15-29(31(33)37-7-3)39-25-17-21-27(22-18-25)41(35,36)28-23-19-26(20-24-28)40-30(32(34)38-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3
InChIKey
XXNGOXFNIMPQPJ-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2913 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.29858 246.2
[M+Na]+ 613.28052 245.0
[M-H]- 589.28402 249.8
[M+NH4]+ 608.32512 248.6
[M+K]+ 629.25446 242.4
[M+H-H2O]+ 573.28856 235.6
[M+HCOO]- 635.28950 256.0
[M+CH3COO]- 649.30515 255.8
[M+Na-2H]- 611.26597 239.8
[M]+ 590.29075 259.7
[M]- 590.29185 259.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.