CID 6474664

Tosylate der.

Structural Information

Molecular Formula
C24H36O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C24H36O3S/c1-20(2)10-8-12-22(4)14-9-13-21(3)11-6-7-19-27-28(25,26)24-17-15-23(5)16-18-24/h10-11,14-18H,6-9,12-13,19H2,1-5H3/b21-11+,22-14+
InChIKey
DLIYKLLDVCLJFG-PXTALHNNSA-N
Compound name
[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

404.23853 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.24581 202.1
[M+Na]+ 427.22775 204.9
[M-H]- 403.23125 203.8
[M+NH4]+ 422.27235 213.5
[M+K]+ 443.20169 198.9
[M+H-H2O]+ 387.23579 194.6
[M+HCOO]- 449.23673 213.5
[M+CH3COO]- 463.25238 223.6
[M+Na-2H]- 425.21320 196.7
[M]+ 404.23798 208.2
[M]- 404.23908 208.2
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