CID 9545054

Tg(17:0/20:5/20:5)[iso3]

Structural Information

Molecular Formula
C60H96O6
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C60H96O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,32-33,35-36,41-42,44-45,57H,4-6,9,12-15,18,21-24,27,30-31,34,37-40,43,46-56H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,35-32-,36-33-,44-41-,45-42-/t57-/m1/s1
InChIKey
MVKHFLYYGNMTGI-KAQFIJPGSA-N
Compound name
[(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

912.7207 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.72798 315.4
[M+Na]+ 935.70992 323.6
[M-H]- 911.71342 304.0
[M+NH4]+ 930.75452 325.3
[M+K]+ 951.68386 330.1
[M+H-H2O]+ 895.71796 315.7
[M+HCOO]- 957.71890 316.9
[M+CH3COO]- 971.73455 316.3
[M+Na-2H]- 933.69537 296.1
[M]+ 912.72015 315.8
[M]- 912.72125 315.8
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.