CID 171121102

Siegesbeckin a

Structural Information

Molecular Formula
C19H36O5
SMILES
CCCCCCCCCCCC(=O)O[C@@H]([C@H](C(=O)OC)O)C(C)C
InChI
InChI=1S/C19H36O5/c1-5-6-7-8-9-10-11-12-13-14-16(20)24-18(15(2)3)17(21)19(22)23-4/h15,17-18,21H,5-14H2,1-4H3/t17-,18-/m1/s1
InChIKey
CKRCOYVDGHCAQO-QZTJIDSGSA-N
Compound name
[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.2563 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.26358 191.8
[M+Na]+ 367.24552 192.7
[M-H]- 343.24902 188.6
[M+NH4]+ 362.29012 199.9
[M+K]+ 383.21946 192.0
[M+H-H2O]+ 327.25356 185.1
[M+HCOO]- 389.25450 198.2
[M+CH3COO]- 403.27015 214.4
[M+Na-2H]- 365.23097 185.5
[M]+ 344.25575 198.6
[M]- 344.25685 198.6
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.