CID 44150958

Sorbitan, monoisohexadecanoate

Structural Information

Molecular Formula
C22H42O6
SMILES
CC(C)CCCCCCCCCCCCC(=O)O[C@H](CO)C1[C@@H]([C@H](CO1)O)O
InChI
InChI=1S/C22H42O6/c1-17(2)13-11-9-7-5-3-4-6-8-10-12-14-20(25)28-19(15-23)22-21(26)18(24)16-27-22/h17-19,21-24,26H,3-16H2,1-2H3/t18-,19+,21+,22?/m0/s1
InChIKey
IFBVBIINWZIPMK-RERQMSIWSA-N
Compound name
[(1R)-1-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.29813 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.305406 207.2
[M+Na]+ 425.287348 206.5
[M-H]- 401.290854 204.7
[M+NH4]+ 420.331953 216.4
[M+K]+ 441.261288 204.5
[M+H-H2O]+ 385.295390 200.4
[M+HCOO]- 447.296331 218.1
[M+CH3COO]- 461.311981 219.2
[M+Na-2H]- 423.272796 199.4
[M]+ 402.29758142 211.3
[M]- 402.29867858 211.3
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.