CID 91886584

Sorbitan, monoisooctadecanoate

Structural Information

Molecular Formula
C24H46O6
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O
InChI
InChI=1S/C24H46O6/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(27)29-18-21(26)24-23(28)20(25)17-30-24/h19-21,23-26,28H,3-18H2,1-2H3/t20-,21+,23+,24+/m0/s1
InChIKey
NCHJGQKLPRTMAO-XWVZOOPGSA-N
Compound name
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

9280
Patents

430.32944 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.33672 216.1
[M+Na]+ 453.31866 214.4
[M-H]- 429.32216 213.1
[M+NH4]+ 448.36326 224.0
[M+K]+ 469.29260 212.1
[M+H-H2O]+ 413.32670 208.9
[M+HCOO]- 475.32764 226.2
[M+CH3COO]- 489.34329 225.0
[M+Na-2H]- 451.30411 207.3
[M]+ 430.32889 220.9
[M]- 430.32999 220.9
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