CID 171119262

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

Structural Information

Molecular Formula
C51H92NO12P
SMILES
CCCCCCCCCCCCCCCCCC/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/C51H92NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-60-42-46(43-63-65(58,59)62-41-39-52-45-51(57)50(56)49(55)47(53)44-61-51)64-48(54)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,37,40,46-47,49-50,52-53,55-57H,3-11,13,15-17,19,21-23,25,27-29,31,33-36,38-39,41-45H2,1-2H3,(H,58,59)/b14-12-,20-18-,26-24-,32-30-,40-37-/t46-,47-,49-,50+,51-/m1/s1
InChIKey
DQGLIPPKFNXFHB-WEZAJZRTSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-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

941.63574 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.64302 309.7
[M+Na]+ 964.62496 308.9
[M-H]- 940.62846 303.0
[M+NH4]+ 959.66956 310.3
[M+K]+ 980.59890 311.9
[M+H-H2O]+ 924.63300 297.7
[M+HCOO]- 986.63394 313.3
[M+CH3COO]- 1000.6496 313.9
[M+Na-2H]- 962.61041 282.9
[M]+ 941.63519 306.3
[M]- 941.63629 306.3
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.