CID 56936951

1,2-di-(5z,8z,11z,14z,17z-eicosapentaenoyl)-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C65H104O6
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=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/C65H104O6/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/h8-9,11-12,17-18,20-21,26-27,29-32,36,38-39,41,45,47-48,50,62H,4-7,10,13-16,19,22-25,28,33-35,37,40,42-44,46,49,51-61H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,32-31-,39-36-,41-38-,48-45-,50-47-/t62-/m1/s1
InChIKey
ACKBCGWBVSPRRQ-QKWQRHQISA-N
Compound name
[(2S)-2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

980.78326 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.79054 327.7
[M+Na]+ 1003.7725 335.7
[M-H]- 979.77598 315.3
[M+NH4]+ 998.81708 337.8
[M+K]+ 1019.7464 343.8
[M+H-H2O]+ 963.78052 327.6
[M+HCOO]- 1025.7815 328.3
[M+CH3COO]- 1039.7971 327.7
[M+Na-2H]- 1001.7579 307.3
[M]+ 980.78271 328.6
[M]- 980.78381 328.6
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.