CID 53479833

Gpetn(20:5n3/20:3n9)

Structural Information

Molecular Formula
C45H74NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,29-32,43H,3-4,6,8-10,12,14-16,21-22,27-28,33-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t43-/m1/s1
InChIKey
XZCIYVSAHYFRHF-PJDWUMIWSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

787.5152 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.52248 280.8
[M+Na]+ 810.50442 286.8
[M+NH4]+ 805.54902 285.5
[M+K]+ 826.47836 287.3
[M-H]- 786.50792 274.7
[M+Na-2H]- 808.48987 281.7
[M]+ 787.51465 281.2
[M]- 787.51575 281.2
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.