CID 9546247

Tg(17:1/22:6/22:6)[iso3]

Structural Information

Molecular Formula
C64H98O6
SMILES
CCCCCCC/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C64H98O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-29,32-35,39-40,42-43,48-49,51-52,61H,4-6,9,12-15,18,21-23,30-31,36-38,41,44-47,50,53-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-24-,28-25-,29-26-,34-32-,35-33-,42-39-,43-40-,51-48-,52-49-/t61-/m1/s1
InChIKey
HPNLVDNBVGRVBK-ONWWWVMBSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-heptadec-9-enoyl]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

962.7363 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.74358 322.5
[M+Na]+ 985.72552 331.9
[M-H]- 961.72902 312.2
[M+NH4]+ 980.77012 333.3
[M+K]+ 1001.6995 338.6
[M+H-H2O]+ 945.73356 322.6
[M+HCOO]- 1007.7345 325.2
[M+CH3COO]- 1021.7502 323.3
[M+Na-2H]- 983.71097 303.3
[M]+ 962.73575 322.8
[M]- 962.73685 322.8
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.