CID 131750626

Schembl29380309

Structural Information

Molecular Formula
C63H100O6
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-29,31,33-35,37-38,41,43,46,60H,4-6,9,12-15,18,21-24,30,32,36,39-40,42,44-45,47-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,46-43-/t60-/m0/s1
InChIKey
HUAVJWUSPIMCRO-QIYBODIWSA-N
Compound name
[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

952.752 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.75928 322.3
[M+Na]+ 975.74122 330.7
[M-H]- 951.74472 310.6
[M+NH4]+ 970.78582 332.5
[M+K]+ 991.71516 337.9
[M+H-H2O]+ 935.74926 322.4
[M+HCOO]- 997.75020 323.6
[M+CH3COO]- 1011.7659 322.8
[M+Na-2H]- 973.72667 302.5
[M]+ 952.75145 322.9
[M]- 952.75255 322.9
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