CID 9545846

Tg(18:3/20:3/22:4)[iso6]

Structural Information

Molecular Formula
C63H102O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,31,33-34,36,38-39,41,60H,4-8,10-11,13-15,22-24,30,32,35,37,40,42-59H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,39-36-,41-38-/t60-/m1/s1
InChIKey
KJMSXXMFCOJLJY-GELJEMNSSA-N
Compound name
[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

954.76764 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.77492 323.7
[M+Na]+ 977.75686 331.4
[M-H]- 953.76036 311.2
[M+NH4]+ 972.80146 333.5
[M+K]+ 993.73080 339.2
[M+H-H2O]+ 937.76490 323.7
[M+HCOO]- 999.76584 324.2
[M+CH3COO]- 1013.7815 323.8
[M+Na-2H]- 975.74231 303.4
[M]+ 954.76709 324.5
[M]- 954.76819 324.5
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

patents stripe