CID 171119250

Am-pe(o-18:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C51H90NO12P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C51H90NO12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-48(54)64-46(42-60-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2)43-63-65(58,59)62-41-39-52-45-51(57)50(56)49(55)47(53)44-61-51/h5,7,11,13,17,19,22-23,26,28,32,34,46-47,49-50,52-53,55-57H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-45H2,1-2H3,(H,58,59)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t46-,47-,49-,50+,51-/m1/s1
InChIKey
LMLYFCNGIQPXIN-RMIWGIJWSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

939.62006 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.62734 307.5
[M+Na]+ 962.60928 307.3
[M-H]- 938.61278 301.7
[M+NH4]+ 957.65388 308.4
[M+K]+ 978.58322 309.8
[M+H-H2O]+ 922.61732 295.5
[M+HCOO]- 984.61826 312.0
[M+CH3COO]- 998.63391 313.1
[M+Na-2H]- 960.59473 281.2
[M]+ 939.61951 303.9
[M]- 939.62061 303.9
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.