CID 91886584

Sorbitan monoisostearate

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
5
Annotation Hits

0
References

9701
Patents

430.32944 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.336716 216.1
[M+Na]+ 453.318658 214.4
[M-H]- 429.322164 213.1
[M+NH4]+ 448.363263 224.0
[M+K]+ 469.292598 212.1
[M+H-H2O]+ 413.326700 208.9
[M+HCOO]- 475.327641 226.2
[M+CH3COO]- 489.343291 225.0
[M+Na-2H]- 451.304106 207.3
[M]+ 430.32889142 220.9
[M]- 430.32998858 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