CID 171119238

Am-pe(18:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C49H88NO13P
SMILES
CCCCCCCCCCCCCCCCCC(=O)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/C49H88NO13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(53)63-43(39-59-45(52)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-62-64(57,58)61-38-37-50-42-49(56)48(55)47(54)44(51)41-60-49/h11,13,17,19,22,24,28,30,43-44,47-48,50-51,54-56H,3-10,12,14-16,18,20-21,23,25-27,29,31-42H2,1-2H3,(H,57,58)/b13-11-,19-17-,24-22-,30-28-/t43-,44-,47-,48+,49-/m1/s1
InChIKey
BQDSTWMMKRCHII-RHUAINPYSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-octadecanoyloxypropan-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

929.5993 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.60658 307.6
[M+Na]+ 952.58852 307.1
[M-H]- 928.59202 303.7
[M+NH4]+ 947.63312 310.5
[M+K]+ 968.56246 309.7
[M+H-H2O]+ 912.59656 296.3
[M+HCOO]- 974.59750 309.3
[M+CH3COO]- 988.61315 311.3
[M+Na-2H]- 950.57397 281.7
[M]+ 929.59875 305.2
[M]- 929.59985 305.2
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.