CID 52927390

Pg(p-18:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C44H77O9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H77O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,35,37,42-43,45-46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-41H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,24-22-,30-28-,37-35-/t42-,43+/m0/s1
InChIKey
NXUCHLQPXYUADK-IEIHOVPZSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

780.5305 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.53778 282.4
[M+Na]+ 803.51972 283.4
[M-H]- 779.52322 272.9
[M+NH4]+ 798.56432 286.1
[M+K]+ 819.49366 286.1
[M+H-H2O]+ 763.52776 271.3
[M+HCOO]- 825.52870 283.4
[M+CH3COO]- 839.54435 285.5
[M+Na-2H]- 801.50517 260.1
[M]+ 780.52995 279.7
[M]- 780.53105 279.7
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

patents stripe