CID 52927322

Pg(o-16:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C42H75O9P
SMILES
CCCCCCCCCCCCCCCCOC[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/C42H75O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,40-41,43-44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-39H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,28-26-/t40-,41+/m0/s1
InChIKey
ROTMOHCKYVIGOO-BYMRVMERSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecoxypropan-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

0
Patents

754.5149 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.52218 278.0
[M+Na]+ 777.50412 278.7
[M-H]- 753.50762 268.5
[M+NH4]+ 772.54872 281.4
[M+K]+ 793.47806 281.1
[M+H-H2O]+ 737.51216 267.1
[M+HCOO]- 799.51310 278.9
[M+CH3COO]- 813.52875 281.4
[M+Na-2H]- 775.48957 256.0
[M]+ 754.51435 275.3
[M]- 754.51545 275.3
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.