CID 131802696

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

Structural Information

Molecular Formula
C32H62O5
SMILES
CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C32H62O5/c1-4-5-6-18-23-26-32(35)37-30(27-33)28-36-31(34)25-22-20-17-15-13-11-9-7-8-10-12-14-16-19-21-24-29(2)3/h29-30,33H,4-28H2,1-3H3/t30-/m0/s1
InChIKey
YZDFUGDUSXVCFS-PMERELPUSA-N
Compound name
[(2S)-3-hydroxy-2-octanoyloxypropyl] 19-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

526.4597 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.46698 246.6
[M+Na]+ 549.44892 247.3
[M+NH4]+ 544.49352 248.3
[M+K]+ 565.42286 246.3
[M-H]- 525.45242 234.3
[M+Na-2H]- 547.43437 246.8
[M]+ 526.45915 243.3
[M]- 526.46025 243.3
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.