CID 53479674

Pe(18:3(6z,9z,12z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C43H74NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24-25,27-28,30,41H,3-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/b14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1
InChIKey
QSJGADMTQPUJBO-APHLYRGTSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

763.5152 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.52248 278.5
[M+Na]+ 786.50442 283.8
[M-H]- 762.50792 272.3
[M+NH4]+ 781.54902 284.5
[M+K]+ 802.47836 284.3
[M+H-H2O]+ 746.51246 268.4
[M+HCOO]- 808.51340 281.5
[M+CH3COO]- 822.52905 289.0
[M+Na-2H]- 784.48987 258.5
[M]+ 763.51465 274.2
[M]- 763.51575 274.2
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.