CID 44156420

(+)-danicalipin a

Structural Information

Molecular Formula
C22H40Cl6O8S2
SMILES
CCCCCC[C@H]([C@H]([C@H]([C@@H](C[C@H](CCCCCCCCC(COS(=O)(=O)O)(Cl)Cl)Cl)Cl)OS(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C22H40Cl6O8S2/c1-2-3-4-10-13-18(24)20(26)21(36-38(32,33)34)19(25)15-17(23)12-9-7-5-6-8-11-14-22(27,28)16-35-37(29,30)31/h17-21H,2-16H2,1H3,(H,29,30,31)(H,32,33,34)/t17-,18+,19+,20+,21-/m0/s1
InChIKey
PWBCODFOAWWVMF-QSUVIHHLSA-N
Compound name
[(7R,8S,9S,10R,12S)-7,8,10,12,21,21-hexachloro-22-sulfooxydocosan-9-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1
Patents

706.0296 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.03688 226.2
[M+Na]+ 729.01882 229.2
[M-H]- 705.02232 227.2
[M+NH4]+ 724.06342 236.4
[M+K]+ 744.99276 235.1
[M+H-H2O]+ 689.02686 219.3
[M+HCOO]- 751.02780 230.3
[M+CH3COO]- 765.04345 253.2
[M+Na-2H]- 727.00427 212.6
[M]+ 706.02905 245.6
[M]- 706.03015 245.6
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

No patent data available for this compound.