CID 52924663

Pe(20:5(5z,8z,11z,14z,17z)/12:0)

Structural Information

Molecular Formula
C37H64NO8P
SMILES
CCCCCCCCCCCC(=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/C37H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22-23,35H,3-4,6,8-10,12,14,17,20-21,24-34,38H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,19-18-,23-22-/t35-/m1/s1
InChIKey
PBBCXBQKBLXGQS-XGGLCVCBSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.43695 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.44423 261.0
[M+Na]+ 704.42617 266.8
[M-H]- 680.42967 256.3
[M+NH4]+ 699.47077 266.8
[M+K]+ 720.40011 265.2
[M+H-H2O]+ 664.43421 251.5
[M+HCOO]- 726.43515 265.5
[M+CH3COO]- 740.45080 274.0
[M+Na-2H]- 702.41162 242.9
[M]+ 681.43640 256.4
[M]- 681.43750 256.4
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.