CID 156014689

Chlorosphaerolactylate a

Structural Information

Molecular Formula
C15H26Cl2O4
SMILES
C[C@@H](C(=O)O)OC(=O)CCCCC(CCCCCCCl)Cl
InChI
InChI=1S/C15H26Cl2O4/c1-12(15(19)20)21-14(18)10-6-5-9-13(17)8-4-2-3-7-11-16/h12-13H,2-11H2,1H3,(H,19,20)/t12-,13?/m0/s1
InChIKey
VVAHVWPREJBZKW-UEWDXFNNSA-N
Compound name
(2S)-2-(6,12-dichlorododecanoyloxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

340.12082 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.12810 177.6
[M+Na]+ 363.11004 181.8
[M-H]- 339.11354 175.0
[M+NH4]+ 358.15464 191.8
[M+K]+ 379.08398 177.1
[M+H-H2O]+ 323.11808 173.9
[M+HCOO]- 385.11902 185.5
[M+CH3COO]- 399.13467 208.2
[M+Na-2H]- 361.09549 174.1
[M]+ 340.12027 185.2
[M]- 340.12137 185.2
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