CID 10853743

Isosorbide laurate

Structural Information

Molecular Formula
C18H32O5
SMILES
CCCCCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChI
InChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-10-11-16(20)23-15-13-22-17-14(19)12-21-18(15)17/h14-15,17-19H,2-13H2,1H3/t14-,15+,17-,18-/m1/s1
InChIKey
CEZONBVMFRWNCJ-CYGHRXIMSA-N
Compound name
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

835
Patents

328.22498 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.23226 184.7
[M+Na]+ 351.21420 187.4
[M-H]- 327.21770 187.1
[M+NH4]+ 346.25880 199.9
[M+K]+ 367.18814 186.8
[M+H-H2O]+ 311.22224 179.7
[M+HCOO]- 373.22318 199.8
[M+CH3COO]- 387.23883 206.6
[M+Na-2H]- 349.19965 182.6
[M]+ 328.22443 189.5
[M]- 328.22553 189.5
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