CID 9544544

Tg(55:5)

Structural Information

Molecular Formula
C58H102O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C58H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h16,19,23,25-27,29-30,34,36,55H,4-15,17-18,20-22,24,28,31-33,35,37-54H2,1-3H3/b19-16-,26-23-,27-25-,30-29-,36-34-/t55-/m1/s1
InChIKey
PBAFIKQGLNCAPI-CRLURSKISA-N
Compound name
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

894.76764 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.77492 317.7
[M+Na]+ 917.75686 323.3
[M-H]- 893.76036 302.9
[M+NH4]+ 912.80146 326.1
[M+K]+ 933.73080 331.4
[M+H-H2O]+ 877.76490 318.0
[M+HCOO]- 939.76584 315.8
[M+CH3COO]- 953.78149 316.4
[M+Na-2H]- 915.74231 296.8
[M]+ 894.76709 318.9
[M]- 894.76819 318.9
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.