CID 171119259

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

Structural Information

Molecular Formula
C49H88NO12P
SMILES
CCCCCCCCCCCCCCCC/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/C49H88NO12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-46(52)62-44(40-58-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)41-61-63(56,57)60-39-37-50-43-49(55)48(54)47(53)45(51)42-59-49/h11,13,17,19,22,24,28,30,35,38,44-45,47-48,50-51,53-55H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-43H2,1-2H3,(H,56,57)/b13-11-,19-17-,24-22-,30-28-,38-35-/t44-,45-,47-,48+,49-/m1/s1
InChIKey
VHJBLVUOXRKVDN-WGAZAAJHSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-[(Z)-octadec-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

913.60443 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.61171 303.8
[M+Na]+ 936.59365 303.3
[M-H]- 912.59715 297.9
[M+NH4]+ 931.63825 304.4
[M+K]+ 952.56759 305.5
[M+H-H2O]+ 896.60169 291.9
[M+HCOO]- 958.60263 308.2
[M+CH3COO]- 972.61828 308.9
[M+Na-2H]- 934.57910 277.7
[M]+ 913.60388 300.0
[M]- 913.60498 300.0
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.