CID 171121108

Siegesbeckin g

Structural Information

Molecular Formula
C19H34O5
SMILES
CCCCCCCCC/C=C/C(=O)O[C@@H]([C@H](C(=O)OC)O)C(C)C
InChI
InChI=1S/C19H34O5/c1-5-6-7-8-9-10-11-12-13-14-16(20)24-18(15(2)3)17(21)19(22)23-4/h13-15,17-18,21H,5-12H2,1-4H3/b14-13+/t17-,18-/m1/s1
InChIKey
CZANFKNWSHKBBG-XNVVNFSMSA-N
Compound name
[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.24063 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.24791 190.2
[M+Na]+ 365.22985 191.5
[M-H]- 341.23335 187.1
[M+NH4]+ 360.27445 198.1
[M+K]+ 381.20379 190.2
[M+H-H2O]+ 325.23789 183.6
[M+HCOO]- 387.23883 196.9
[M+CH3COO]- 401.25448 212.9
[M+Na-2H]- 363.21530 183.9
[M]+ 342.24008 196.2
[M]- 342.24118 196.2
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.