CID 9543770

Dg(38:0)

Structural Information

Molecular Formula
C41H80O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1
InChIKey
UBMVHLXKTLMMJU-KDXMTYKHSA-N
Compound name
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

652.6006 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.60788 273.6
[M+Na]+ 675.58982 277.2
[M-H]- 651.59332 257.5
[M+NH4]+ 670.63442 275.4
[M+K]+ 691.56376 280.8
[M+H-H2O]+ 635.59786 273.1
[M+HCOO]- 697.59880 273.4
[M+CH3COO]- 711.61445 274.7
[M+Na-2H]- 673.57527 255.0
[M]+ 652.60005 273.0
[M]- 652.60115 273.0
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.