CID 13847803

12-octadecanoyloxy-octadecanoate

Structural Information

Molecular Formula
C36H70O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C36H70O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)
InChIKey
HCUIHIKPUYHKSQ-UHFFFAOYSA-N
Compound name
12-octadecanoyloxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

303
Patents

566.5274 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.53468 257.0
[M+Na]+ 589.51662 257.6
[M+NH4]+ 584.56122 257.2
[M+K]+ 605.49056 257.1
[M-H]- 565.52012 241.6
[M+Na-2H]- 587.50207 255.6
[M]+ 566.52685 252.8
[M]- 566.52795 252.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe