CID 91666432

N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)

Structural Information

Molecular Formula
C49H92NO9P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H92NO9P/c1-4-7-10-13-16-18-20-22-23-25-27-29-32-35-38-41-49(53)59-46(44-56-48(52)40-37-34-31-28-26-24-21-19-17-14-11-8-5-2)45-58-60(54,55)57-43-42-50-47(51)39-36-33-30-15-12-9-6-3/h16,18,22-23,46H,4-15,17,19-21,24-45H2,1-3H3,(H,50,51)(H,54,55)/b18-16-,23-22-/t46-/m1/s1
InChIKey
CRESRYICDIWDAA-WAKCMLBPSA-N
Compound name
[(2R)-1-[2-(decanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

869.651 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.65828 311.6
[M+Na]+ 892.64022 314.2
[M+NH4]+ 887.68482 317.7
[M+K]+ 908.61416 316.4
[M-H]- 868.64372 301.7
[M+Na-2H]- 890.62567 309.0
[M]+ 869.65045 310.8
[M]- 869.65155 310.8
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.