CID 171119239

Am-pe(18:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C49H86NO13P
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\C/C=C\CC
InChI
InChI=1S/C49H86NO13P/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/h5,7,11,13,17,19,22,24,28,30,43-44,47-48,50-51,54-56H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-42H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,24-22-,30-28-/t43-,44-,47-,48+,49-/m1/s1
InChIKey
WHVKBXUAIDBANU-SRJSHLJESA-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,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

927.5837 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.59098 305.4
[M+Na]+ 950.57292 305.5
[M-H]- 926.57642 302.4
[M+NH4]+ 945.61752 308.6
[M+K]+ 966.54686 307.6
[M+H-H2O]+ 910.58096 294.3
[M+HCOO]- 972.58190 308.1
[M+CH3COO]- 986.59755 310.4
[M+Na-2H]- 948.55837 280.0
[M]+ 927.58315 302.8
[M]- 927.58425 302.8
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.