CID 44153071

Sorbitan, mono(12-hydroxyoctadecanoate)

Structural Information

Molecular Formula
C24H46O7
SMILES
CCCCCCC(CCCCCCCCCCC(=O)O[C@H](CO)[C@@H]1[C@@H]([C@H](CO1)O)O)O
InChI
InChI=1S/C24H46O7/c1-2-3-4-11-14-19(26)15-12-9-7-5-6-8-10-13-16-22(28)31-21(17-25)24-23(29)20(27)18-30-24/h19-21,23-27,29H,2-18H2,1H3/t19?,20-,21+,23+,24+/m0/s1
InChIKey
XQAQXKMCCIJQGO-JVKPGNLISA-N
Compound name
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

446.32434 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.33162 217.8
[M+Na]+ 469.31356 215.4
[M-H]- 445.31706 213.4
[M+NH4]+ 464.35816 224.2
[M+K]+ 485.28750 213.0
[M+H-H2O]+ 429.32160 210.5
[M+HCOO]- 491.32254 226.6
[M+CH3COO]- 505.33819 224.9
[M+Na-2H]- 467.29901 208.8
[M]+ 446.32379 222.1
[M]- 446.32489 222.1
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

patents stripe