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 186.3
[M+Na]+ 427.13970 188.7
[M-H]- 403.14320 193.6
[M+NH4]+ 422.18430 187.4
[M+K]+ 443.11364 194.1
[M+H-H2O]+ 387.14774 184.0
[M+HCOO]- 449.14868 193.3
[M+CH3COO]- 463.16433 207.8
[M+Na-2H]- 425.12515 190.3
[M]+ 404.14993 185.7
[M]- 404.15103 185.7
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

patents stripe