CID 171119251

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

Structural Information

Molecular Formula
C51H94NO12P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[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/C51H94NO12P/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/h12,14,18,20,24,26,30,32,46-47,49-50,52-53,55-57H,3-11,13,15-17,19,21-23,25,27-29,31,33-45H2,1-2H3,(H,58,59)/b14-12-,20-18-,26-24-,32-30-/t46-,47-,49-,50+,51-/m1/s1
InChIKey
SJBFZMAGZLCIHG-AFKZUMDCSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-icosoxypropan-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

943.65137 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.65865 312.0
[M+Na]+ 966.64059 310.6
[M-H]- 942.64409 304.5
[M+NH4]+ 961.68519 312.3
[M+K]+ 982.61453 314.1
[M+H-H2O]+ 926.64863 299.9
[M+HCOO]- 988.64957 314.8
[M+CH3COO]- 1002.6652 314.8
[M+Na-2H]- 964.62604 284.6
[M]+ 943.65082 308.8
[M]- 943.65192 308.8
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.