CID 171119237

Am-pe(18:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C49H90NO13P
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)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H90NO13P/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/h11,13,17,19,22,24,43-44,47-48,50-51,54-56H,3-10,12,14-16,18,20-21,23,25-42H2,1-2H3,(H,57,58)/b13-11-,19-17-,24-22-/t43-,44-,47-,48+,49-/m1/s1
InChIKey
NKEHCYWFNJEWDJ-YUYJJVKRSA-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] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

931.615 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.62228 309.9
[M+Na]+ 954.60422 308.7
[M-H]- 930.60772 305.1
[M+NH4]+ 949.64882 312.4
[M+K]+ 970.57816 311.8
[M+H-H2O]+ 914.61226 298.5
[M+HCOO]- 976.61320 310.7
[M+CH3COO]- 990.62885 312.2
[M+Na-2H]- 952.58967 283.4
[M]+ 931.61445 307.6
[M]- 931.61555 307.6
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.