CID 171121105

Siegesbeckin d

Structural Information

Molecular Formula
C20H38O5
SMILES
CCCCCCCCCCCCC(=O)O[C@H]([C@@H](C(C)C)O)C(=O)OC
InChI
InChI=1S/C20H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-17(21)25-19(20(23)24-4)18(22)16(2)3/h16,18-19,22H,5-15H2,1-4H3/t18-,19-/m1/s1
InChIKey
QVPVHQGIRUXNRB-RTBURBONSA-N
Compound name
[(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.2719 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.279176 196.4
[M+Na]+ 381.261118 196.9
[M-H]- 357.264624 193.0
[M+NH4]+ 376.305723 203.6
[M+K]+ 397.235058 196.0
[M+H-H2O]+ 341.269160 189.5
[M+HCOO]- 403.270101 201.5
[M+CH3COO]- 417.285751 217.3
[M+Na-2H]- 379.246566 189.5
[M]+ 358.27135142 203.5
[M]- 358.27244858 203.5
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.