CID 9543790

Dg(17:0/22:1/0:0)[iso2]

Structural Information

Molecular Formula
C42H80O5
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,40,43H,3-16,18,20-39H2,1-2H3/b19-17-/t40-/m0/s1
InChIKey
QCSRMDUWBDLDPX-ZDCDWMJCSA-N
Compound name
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.6006 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.60788 274.5
[M+Na]+ 687.58982 278.6
[M-H]- 663.59332 258.8
[M+NH4]+ 682.63442 276.6
[M+K]+ 703.56376 282.1
[M+H-H2O]+ 647.59786 274.0
[M+HCOO]- 709.59880 274.8
[M+CH3COO]- 723.61445 276.2
[M+Na-2H]- 685.57527 256.0
[M]+ 664.60005 273.7
[M]- 664.60115 273.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.