CID 171119242

Am-pe(18:1/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C51H86NO13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C51H86NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(55)65-45(41-61-47(54)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-64-66(59,60)63-40-39-52-44-51(58)50(57)49(56)46(53)43-62-51/h5,7,11,13,17-19,21-23,26,28,32,34,45-46,49-50,52-53,56-58H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-44H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t45-,46-,49-,50+,51-/m1/s1
InChIKey
CNQVZTAVPQLFQU-DMIXPXPQSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

951.5837 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.59098 307.3
[M+Na]+ 974.57292 308.2
[M-H]- 950.57642 305.1
[M+NH4]+ 969.61752 311.1
[M+K]+ 990.54686 310.2
[M+H-H2O]+ 934.58096 296.1
[M+HCOO]- 996.58190 310.8
[M+CH3COO]- 1010.5976 313.6
[M+Na-2H]- 972.55837 282.2
[M]+ 951.58315 304.7
[M]- 951.58425 304.7
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.