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 311.2
[M+Na]+ 892.64022 313.8
[M-H]- 868.64372 302.8
[M+NH4]+ 887.68482 319.6
[M+K]+ 908.61416 318.9
[M+H-H2O]+ 852.64826 301.6
[M+HCOO]- 914.64920 307.5
[M+CH3COO]- 928.66485 310.5
[M+Na-2H]- 890.62567 287.6
[M]+ 869.65045 310.4
[M]- 869.65155 310.4
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.