CID 10501064

Isosorbide dicaprylate

Structural Information

Molecular Formula
C22H38O6
SMILES
CCCCCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCCCCCC
InChI
InChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3/t17-,18+,21-,22-/m1/s1
InChIKey
BIOGOMUNGWOQHV-GMQQQROESA-N
Compound name
[(3S,3aR,6R,6aR)-6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

388
Patents

398.26685 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.27413 205.1
[M+Na]+ 421.25607 206.4
[M-H]- 397.25957 208.2
[M+NH4]+ 416.30067 217.9
[M+K]+ 437.23001 206.2
[M+H-H2O]+ 381.26411 199.5
[M+HCOO]- 443.26505 219.7
[M+CH3COO]- 457.28070 222.3
[M+Na-2H]- 419.24152 200.4
[M]+ 398.26630 213.1
[M]- 398.26740 213.1
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