CID 53479975

1-docosahexaenoyl-2-vaccenoyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C45H76NO8P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,25,27,31,33,43H,3-4,6,8-10,12,15,18,20,23-24,26,28-30,32,34-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,16-14-,19-17-,22-21-,27-25-,33-31-/t43-/m1/s1
InChIKey
BOKUGUNGXBFCNH-CYCUUUHGSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

789.5309 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.53818 282.9
[M+Na]+ 812.52012 288.4
[M+NH4]+ 807.56472 287.5
[M+K]+ 828.49406 289.0
[M-H]- 788.52362 276.0
[M+Na-2H]- 810.50557 283.3
[M]+ 789.53035 282.9
[M]- 789.53145 282.9
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.