CID 176514648

Bis-octanoyl (r)-1,3-butanediol

Structural Information

Molecular Formula
C20H38O4
SMILES
CCCCCCCC(=O)C(C[C@@H](C)O)(C(=O)CCCCCCC)O
InChI
InChI=1S/C20H38O4/c1-4-6-8-10-12-14-18(22)20(24,16-17(3)21)19(23)15-13-11-9-7-5-2/h17,21,24H,4-16H2,1-3H3/t17-/m1/s1
InChIKey
WMHPCVZNVFIQNJ-QGZVFWFLSA-N
Compound name
9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.277 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.284276 192.4
[M+Na]+ 365.266218 193.2
[M-H]- 341.269724 187.7
[M+NH4]+ 360.310823 191.0
[M+K]+ 381.240158 190.3
[M+H-H2O]+ 325.274260 186.4
[M+HCOO]- 387.275201 205.4
[M+CH3COO]- 401.290851 212.8
[M+Na-2H]- 363.251666 188.4
[M]+ 342.27645142 197.2
[M]- 342.27754858 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.