CID 171117779

Pe-n[fa 20:4(5z,8z,11z,14z)] p-16:0/18:1(9z)

Structural Information

Molecular Formula
C59H106NO8P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C59H106NO8P/c1-4-7-10-13-16-19-22-25-28-29-31-32-35-38-41-44-47-50-58(61)60-52-54-66-69(63,64)67-56-57(55-65-53-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)68-59(62)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,19,25-26,28,30-32,38,41,49,53,57H,4-15,17-18,20-24,27,29,33-37,39-40,42-48,50-52,54-56H2,1-3H3,(H,60,61)(H,63,64)/b19-16-,28-25-,30-26-,32-31-,41-38-,53-49-/t57-/m1/s1
InChIKey
NTUQCXUYBBZXIM-GNUWWLOISA-N
Compound name
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

987.7656 Da
Monoisotopic Mass

20.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.77288 331.2
[M+Na]+ 1010.7548 333.9
[M-H]- 986.75832 319.4
[M+NH4]+ 1005.7994 338.0
[M+K]+ 1026.7288 341.3
[M+H-H2O]+ 970.76286 320.2
[M+HCOO]- 1032.7638 328.9
[M+CH3COO]- 1046.7795 330.2
[M+Na-2H]- 1008.7403 305.3
[M]+ 987.76505 330.3
[M]- 987.76615 330.3
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.