CID 52924666

Pe(20:5(5z,8z,11z,14z,17z)/14:1(9z))

Structural Information

Molecular Formula
C39H66NO8P
SMILES
CCCC/C=C\CCCCCCCC(=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/C39H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,23,25,37H,3-4,6,8-9,14-15,18,21-22,24,26-36,40H2,1-2H3,(H,43,44)/b7-5-,12-10-,13-11-,17-16-,20-19-,25-23-/t37-/m1/s1
InChIKey
INZZDOPONVNLMI-UHROEHQESA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

707.4526 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.45988 264.6
[M+Na]+ 730.44182 270.3
[M+NH4]+ 725.48642 269.5
[M+K]+ 746.41576 269.9
[M-H]- 706.44532 259.0
[M+Na-2H]- 728.42727 266.6
[M]+ 707.45205 264.8
[M]- 707.45315 264.8
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.