CID 131802103

Dg(8:0/21:0/0:0)

Structural Information

Molecular Formula
C32H62O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC
InChI
InChI=1S/C32H62O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1
InChIKey
FSDGUKFFRPIHNZ-PMERELPUSA-N
Compound name
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

526.4597 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.46698 246.1
[M+Na]+ 549.44892 246.8
[M+NH4]+ 544.49352 246.9
[M+K]+ 565.42286 245.8
[M-H]- 525.45242 232.5
[M+Na-2H]- 547.43437 246.0
[M]+ 526.45915 242.4
[M]- 526.46025 242.4
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

No patent data available for this compound.