CID 9545348

Tg(17:2/18:3/22:6)[iso6]

Structural Information

Molecular Formula
C60H94O6
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C60H94O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(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)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-28,30-32,35,38,44,47,57H,4-6,9,12-14,21-23,29,33-34,36-37,39-43,45-46,48-56H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,27-24-,28-25-,31-30-,32-26-,38-35-,47-44-/t57-/m1/s1
InChIKey
QQVURPCLRHEOTR-NXBOXALJSA-N
Compound name
[(2R)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

910.705 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.71228 314.0
[M+Na]+ 933.69422 322.9
[M-H]- 909.69772 303.5
[M+NH4]+ 928.73882 324.3
[M+K]+ 949.66816 328.9
[M+H-H2O]+ 893.70226 314.4
[M+HCOO]- 955.70320 316.4
[M+CH3COO]- 969.71885 315.3
[M+Na-2H]- 931.67967 295.3
[M]+ 910.70445 314.2
[M]- 910.70555 314.2
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.