CID 171119248

Am-pe(o-18:0/18:2(9z,12z))

Structural Information

Molecular Formula
C47H90NO12P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H90NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-56-38-42(60-44(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-59-61(54,55)58-37-35-48-41-47(53)46(52)45(51)43(49)40-57-47/h12,14,18,20,42-43,45-46,48-49,51-53H,3-11,13,15-17,19,21-41H2,1-2H3,(H,54,55)/b14-12-,20-18-/t42-,43-,45-,46+,47-/m1/s1
InChIKey
VCJGCBRHYKZENW-FJLSSOIOSA-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] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.62006 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.62734 304.9
[M+Na]+ 914.60928 302.9
[M-H]- 890.61278 297.2
[M+NH4]+ 909.65388 304.5
[M+K]+ 930.58322 305.7
[M+H-H2O]+ 874.61732 292.9
[M+HCOO]- 936.61826 307.4
[M+CH3COO]- 950.63391 306.6
[M+Na-2H]- 912.59473 277.8
[M]+ 891.61951 301.2
[M]- 891.62061 301.2
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.