CID 131800167

Dg(i-21:0/0:0/17:0)

Structural Information

Molecular Formula
C41H80O5
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C41H80O5/c1-4-5-6-7-8-9-10-11-16-19-22-25-28-31-34-40(43)45-36-39(42)37-46-41(44)35-32-29-26-23-20-17-14-12-13-15-18-21-24-27-30-33-38(2)3/h38-39,42H,4-37H2,1-3H3/t39-/m0/s1
InChIKey
SNMIXFNHFHBQPT-KDXMTYKHSA-N
Compound name
[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] 19-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.6006 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.60788 272.9
[M+Na]+ 675.58982 277.1
[M-H]- 651.59332 258.3
[M+NH4]+ 670.63442 276.3
[M+K]+ 691.56376 281.2
[M+H-H2O]+ 635.59786 273.0
[M+HCOO]- 697.59880 270.4
[M+CH3COO]- 711.61445 275.4
[M+Na-2H]- 673.57527 255.0
[M]+ 652.60005 272.5
[M]- 652.60115 272.5
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.