CID 9545972

Tg(18:3/20:5/22:4)[iso6]

Structural Information

Molecular Formula
C63H98O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/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/C63H98O6/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/h8-9,11-12,16-21,25-29,31,33-34,36,38-39,41,45,48,60H,4-7,10,13-15,22-24,30,32,35,37,40,42-44,46-47,49-59H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,39-36-,41-38-,48-45-/t60-/m1/s1
InChIKey
FCYSGPDCUIPTCF-JVKVXFTPSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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
4
Annotation Hits

0
References

1
Patents

950.7363 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.74358 321.0
[M+Na]+ 973.72552 330.0
[M-H]- 949.72902 310.2
[M+NH4]+ 968.77012 331.5
[M+K]+ 989.69946 336.7
[M+H-H2O]+ 933.73356 321.2
[M+HCOO]- 995.73450 323.2
[M+CH3COO]- 1009.7502 321.8
[M+Na-2H]- 971.71097 301.7
[M]+ 950.73575 321.4
[M]- 950.73685 321.4
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