CID 11784456

84131-00-0

Structural Information

Molecular Formula
C18H28O8S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2COCCOCCOCCOCCO2
InChI
InChI=1S/C18H28O8S/c1-16-2-4-18(5-3-16)27(19,20)26-15-17-14-24-11-10-22-7-6-21-8-9-23-12-13-25-17/h2-5,17H,6-15H2,1H3
InChIKey
SKNTZKKWMSXDSU-UHFFFAOYSA-N
Compound name
1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

404.15048 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15776 182.6
[M+Na]+ 427.13970 191.4
[M+NH4]+ 422.18430 186.2
[M+K]+ 443.11364 187.7
[M-H]- 403.14320 190.9
[M+Na-2H]- 425.12515 185.4
[M]+ 404.14993 186.2
[M]- 404.15103 186.2
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

patents stripe