CID 56935799

11,12,13,15,16-pentachloro-14-hydroxytetracos-1z-enyl sulfate

Structural Information

Molecular Formula
C24H43Cl5O5S
SMILES
CCCCCCCCC(C(C(C(C(C(CCCCCCCC/C=C\OS(=O)(=O)O)Cl)Cl)Cl)O)Cl)Cl
InChI
InChI=1S/C24H43Cl5O5S/c1-2-3-4-5-10-14-17-20(26)22(28)24(30)23(29)21(27)19(25)16-13-11-8-6-7-9-12-15-18-34-35(31,32)33/h15,18-24,30H,2-14,16-17H2,1H3,(H,31,32,33)/b18-15-
InChIKey
FPZCWGAMOFPTED-SDXDJHTJSA-N
Compound name
[(Z)-11,12,13,15,16-pentachloro-14-hydroxytetracos-1-enyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.1274 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.13468 220.2
[M+Na]+ 641.11662 218.7
[M-H]- 617.12012 213.4
[M+NH4]+ 636.16122 239.8
[M+K]+ 657.09056 212.0
[M+H-H2O]+ 601.12466 219.4
[M+HCOO]- 663.12560 232.0
[M+CH3COO]- 677.14125 247.9
[M+Na-2H]- 639.10207 209.0
[M]+ 618.12685 227.3
[M]- 618.12795 227.3
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.