CID 9546315

Tg(20:5/20:5/22:4)[iso3]

Structural Information

Molecular Formula
C65H98O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C65H98O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-30,32,35-36,38-41,43,45,47-48,50,62H,4-7,10,13-15,22-24,31,33-34,37,42,44,46,49,51-61H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,41-38-,43-40-,48-45-,50-47-/t62-/m1/s1
InChIKey
NOARWYBQRHYNAX-BIZGFTMWSA-N
Compound name
[(2S)-2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

974.7363 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.74358 324.1
[M+Na]+ 997.72552 333.9
[M-H]- 973.72902 314.2
[M+NH4]+ 992.77012 335.2
[M+K]+ 1013.6995 340.5
[M+H-H2O]+ 957.73356 324.1
[M+HCOO]- 1019.7345 327.2
[M+CH3COO]- 1033.7502 324.8
[M+Na-2H]- 995.71097 305.0
[M]+ 974.73575 324.3
[M]- 974.73685 324.3
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