CID 5288167

L-alpha-phosphatidyl-beta-oleoyl-gamma-palmitoyl-phosphatidylethanolamine

Structural Information

Molecular Formula
C39H68NO8P
SMILES
CCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C/CC/C=C/CC/C=C/C)COP(=O)(O)OCCN
InChI
InChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/b5-3+,10-8+,13-11+,16-14+,20-18+/t37-/m1/s1
InChIKey
MABRTXOVHMDVAT-WNZOEQCESA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-hexadeca-9,12-dienoyl]oxypropyl] (8E,12E,16E)-octadeca-8,12,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.46826 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.47554 267.5
[M+Na]+ 732.45748 272.9
[M-H]- 708.46098 262.0
[M+NH4]+ 727.50208 273.3
[M+K]+ 748.43142 272.2
[M+H-H2O]+ 692.46552 257.8
[M+HCOO]- 754.46646 271.2
[M+CH3COO]- 768.48211 279.4
[M+Na-2H]- 730.44293 248.6
[M]+ 709.46771 263.1
[M]- 709.46881 263.1
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.