CID 107006

Anhydroenneaheptitol monostearate

Structural Information

Molecular Formula
C27H52O7
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC1(COCC(C1O)(CO)CO)CO
InChI
InChI=1S/C27H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)34-23-27(20-30)22-33-21-26(18-28,19-29)25(27)32/h25,28-30,32H,2-23H2,1H3
InChIKey
BPFNDUHQLDMVAQ-UHFFFAOYSA-N
Compound name
[4-hydroxy-3,5,5-tris(hydroxymethyl)oxan-3-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.3713 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.37858 224.0
[M+Na]+ 511.36052 222.1
[M-H]- 487.36402 219.1
[M+NH4]+ 506.40512 231.2
[M+K]+ 527.33446 219.2
[M+H-H2O]+ 471.36856 217.9
[M+HCOO]- 533.36950 231.7
[M+CH3COO]- 547.38515 231.6
[M+Na-2H]- 509.34597 220.6
[M]+ 488.37075 229.8
[M]- 488.37185 229.8
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.