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: 858
Patents: 328.22498 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.232256	184.7
[M+Na]+	351.214198	187.4
[M-H]-	327.217704	187.1
[M+NH4]+	346.258803	199.9
[M+K]+	367.188138	186.8
[M+H-H2O]+	311.222240	179.7
[M+HCOO]-	373.223181	199.8
[M+CH3COO]-	387.238831	206.6
[M+Na-2H]-	349.199646	182.6
[M]+	328.22443142	189.5
[M]-	328.22552858	189.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe