CID 60146227

581065-94-3

Structural Information

Molecular Formula
C22H36O9S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCOCCC(=O)OC(C)(C)C
InChI
InChI=1S/C22H36O9S/c1-19-5-7-20(8-6-19)32(24,25)30-18-17-29-16-15-28-14-13-27-12-11-26-10-9-21(23)31-22(2,3)4/h5-8H,9-18H2,1-4H3
InChIKey
GGGJGMGLGUHUMW-UHFFFAOYSA-N
Compound name
tert-butyl 3-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

476.208 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.215276 213.3
[M+Na]+ 499.197218 215.3
[M-H]- 475.200724 214.9
[M+NH4]+ 494.241823 209.4
[M+K]+ 515.171158 214.6
[M+H-H2O]+ 459.205260 204.7
[M+HCOO]- 521.206201 222.9
[M+CH3COO]- 535.221851 230.9
[M+Na-2H]- 497.182666 214.2
[M]+ 476.20745142 229.1
[M]- 476.20854858 229.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe