CID 9545205

Tg(17:2/20:5/20:5)[iso3]

Structural Information

Molecular Formula
C60H92O6
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=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/C60H92O6/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/h7-8,10-11,15-20,24-29,32-33,35-36,41-42,44-45,57H,4-6,9,12-14,21-23,30-31,34,37-40,43,46-56H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,27-24-,28-25-,29-26-,35-32-,36-33-,44-41-,45-42-/t57-/m1/s1
InChIKey
NYMRZWUQHNJQQE-SOEWTXBGSA-N
Compound name
[(2R)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-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

908.6894 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.69668 312.8
[M+Na]+ 931.67862 322.3
[M-H]- 907.68212 303.1
[M+NH4]+ 926.72322 323.3
[M+K]+ 947.65256 327.8
[M+H-H2O]+ 891.68666 313.2
[M+HCOO]- 953.68760 316.0
[M+CH3COO]- 967.70325 314.3
[M+Na-2H]- 929.66407 294.5
[M]+ 908.68885 312.8
[M]- 908.68995 312.8
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.