CID 91666399

N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-)

Structural Information

Molecular Formula
C43H76NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41,45H,3-10,12,14-16,20,24-26,28,30-40H2,1-2H3,(H,44,46)(H,48,49)/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1
InChIKey
BDNHSOIDIOSPIQ-ZRVIQYDLSA-N
Compound name
[(2R)-2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

765.5309 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.53818 282.9
[M+Na]+ 788.52012 286.6
[M-H]- 764.52362 275.8
[M+NH4]+ 783.56472 287.2
[M+K]+ 804.49406 288.0
[M+H-H2O]+ 748.52816 271.9
[M+HCOO]- 810.52910 284.0
[M+CH3COO]- 824.54475 288.6
[M+Na-2H]- 786.50557 261.6
[M]+ 765.53035 278.4
[M]- 765.53145 278.4
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.