CID 52924678

Pe(20:5(5z,8z,11z,14z,17z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C43H68NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C43H68NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,41H,3-4,9-10,15-16,20,24-25,30-40,44H2,1-2H3,(H,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t41-/m1/s1
InChIKey
YRGNAAUEWPZWPK-LFIDQIJHSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

757.46826 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.47554 273.7
[M+Na]+ 780.45748 280.9
[M-H]- 756.46098 270.1
[M+NH4]+ 775.50208 280.8
[M+K]+ 796.43142 280.0
[M+H-H2O]+ 740.46552 263.8
[M+HCOO]- 802.46646 279.3
[M+CH3COO]- 816.48211 285.4
[M+Na-2H]- 778.44293 255.2
[M]+ 757.46771 268.9
[M]- 757.46881 268.9
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.