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]+ 359.27918 196.4
[M+Na]+ 381.26112 196.9
[M-H]- 357.26462 193.0
[M+NH4]+ 376.30572 203.6
[M+K]+ 397.23506 196.0
[M+H-H2O]+ 341.26916 189.5
[M+HCOO]- 403.27010 201.5
[M+CH3COO]- 417.28575 217.3
[M+Na-2H]- 379.24657 189.5
[M]+ 358.27135 203.5
[M]- 358.27245 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.