CID 171117783

Pe-n[fa 20:4(5z,8z,11z,14z)] p-16:0/22:4(7z,10z,13z,16z)

Structural Information

Molecular Formula
C63H108NO8P
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)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H108NO8P/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-37-40-43-46-49-52-55-63(66)72-61(59-69-57-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)60-71-73(67,68)70-58-56-64-62(65)54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,31,33-34,36-37,40,42,45,53,57,61H,4-15,18,21-24,27,30,32,35,38-39,41,43-44,46-52,54-56,58-60H2,1-3H3,(H,64,65)(H,67,68)/b19-16-,20-17-,28-25-,29-26-,33-31-,36-34-,40-37-,45-42-,57-53-/t61-/m1/s1
InChIKey
DHVODABMHMNYEI-LHXLXSQASA-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] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1037.7812 Da
Monoisotopic Mass

20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.7885 336.9
[M+Na]+ 1060.7704 340.8
[M-H]- 1036.7739 326.1
[M+NH4]+ 1055.8150 344.7
[M+K]+ 1076.7444 348.4
[M+H-H2O]+ 1020.7785 325.8
[M+HCOO]- 1082.7794 335.7
[M+CH3COO]- 1096.7951 336.8
[M+Na-2H]- 1058.7559 311.3
[M]+ 1037.7807 336.3
[M]- 1037.7817 336.3
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.