CID 91666436

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

Structural Information

Molecular Formula
C45H84NO9P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H84NO9P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-37-45(49)55-42(41-54-56(50,51)53-39-38-46-43(47)35-32-9-6-3)40-52-44(48)36-33-30-28-26-24-22-19-17-15-13-11-8-5-2/h14,16,20-21,42H,4-13,15,17-19,22-41H2,1-3H3,(H,46,47)(H,50,51)/b16-14-,21-20-/t42-/m1/s1
InChIKey
YJVXUQCRPJIOON-UXSLIEDSSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.5884 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.59568 298.7
[M+Na]+ 836.57762 301.7
[M+NH4]+ 831.62222 305.0
[M+K]+ 852.55156 303.2
[M-H]- 812.58112 290.2
[M+Na-2H]- 834.56307 297.4
[M]+ 813.58785 298.2
[M]- 813.58895 298.2
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.