CID 21632532

10s,11r-dichloro-7,11-dimethyl-3-methylene-4r-hydroxy-6e,8e,12-tridecatrienoic acid

Structural Information

Molecular Formula
C16H22Cl2O3
SMILES
C/C(=C\C[C@H](C(=C)CC(=O)O)O)/C=C/[C@@H]([C@@](C)(C=C)Cl)Cl
InChI
InChI=1S/C16H22Cl2O3/c1-5-16(4,18)14(17)9-7-11(2)6-8-13(19)12(3)10-15(20)21/h5-7,9,13-14,19H,1,3,8,10H2,2,4H3,(H,20,21)/b9-7+,11-6+/t13-,14+,16-/m1/s1
InChIKey
CYRVLPXRQULBHZ-WHGSSFCCSA-N
Compound name
(4R,6E,8E,10S,11R)-10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.0946 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10188 173.5
[M+Na]+ 355.08382 178.1
[M-H]- 331.08732 170.0
[M+NH4]+ 350.12842 187.3
[M+K]+ 371.05776 170.9
[M+H-H2O]+ 315.09186 171.3
[M+HCOO]- 377.09280 177.6
[M+CH3COO]- 391.10845 204.8
[M+Na-2H]- 353.06927 168.8
[M]+ 332.09405 175.0
[M]- 332.09515 175.0
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.