CID 171121107

Siegesbeckin f

Structural Information

Molecular Formula
C18H34O5
SMILES
CCCCCCCCCCC(=O)O[C@H]([C@@H](C(C)C)O)C(=O)OC
InChI
InChI=1S/C18H34O5/c1-5-6-7-8-9-10-11-12-13-15(19)23-17(18(21)22-4)16(20)14(2)3/h14,16-17,20H,5-13H2,1-4H3/t16-,17-/m1/s1
InChIKey
WJMXFHHTKZEBBE-IAGOWNOFSA-N
Compound name
[(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.24063 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.24791 187.2
[M+Na]+ 353.22985 188.5
[M-H]- 329.23335 184.2
[M+NH4]+ 348.27445 200.2
[M+K]+ 369.20379 188.1
[M+H-H2O]+ 313.23789 180.7
[M+HCOO]- 375.23883 202.2
[M+CH3COO]- 389.25448 211.5
[M+Na-2H]- 351.21530 181.4
[M]+ 330.24008 193.6
[M]- 330.24118 193.6
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.