CID 171119253

Am-pe(p-16:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C47H84NO12P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H84NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-44(50)60-42(38-56-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)39-59-61(54,55)58-37-35-48-41-47(53)46(52)45(51)43(49)40-57-47/h11,13,17,19,21-22,26,28,33,36,42-43,45-46,48-49,51-53H,3-10,12,14-16,18,20,23-25,27,29-32,34-35,37-41H2,1-2H3,(H,54,55)/b13-11-,19-17-,22-21-,28-26-,36-33-/t42-,43-,45-,46+,47-/m1/s1
InChIKey
SWHRORDKRPTTGR-ZTTWDDROSA-N
Compound name
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

885.5731 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.58038 297.8
[M+Na]+ 908.56232 297.6
[M-H]- 884.56582 292.6
[M+NH4]+ 903.60692 298.4
[M+K]+ 924.53626 299.0
[M+H-H2O]+ 868.57036 286.1
[M+HCOO]- 930.57130 303.0
[M+CH3COO]- 944.58695 303.9
[M+Na-2H]- 906.54777 272.4
[M]+ 885.57255 293.6
[M]- 885.57365 293.6
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.