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]+ 343.28428 192.4
[M+Na]+ 365.26622 193.2
[M-H]- 341.26972 187.7
[M+NH4]+ 360.31082 191.0
[M+K]+ 381.24016 190.3
[M+H-H2O]+ 325.27426 186.4
[M+HCOO]- 387.27520 205.4
[M+CH3COO]- 401.29085 212.8
[M+Na-2H]- 363.25167 188.4
[M]+ 342.27645 197.2
[M]- 342.27755 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.