CID 131823107

Pgp(20:2(11z,14z)/18:2(9z,12z))

Structural Information

Molecular Formula
C44H80O13P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H80O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(46)53-39-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)57-44(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,41-42,45H,3-10,15-16,20,22-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,14-12-,19-17-,21-18-/t41-,42+/m0/s1
InChIKey
CHQILTNUPUREIX-QJECACJOSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

878.50745 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.51473 306.4
[M+Na]+ 901.49667 303.2
[M-H]- 877.50017 301.5
[M+NH4]+ 896.54127 313.8
[M+K]+ 917.47061 306.9
[M+H-H2O]+ 861.50471 286.3
[M+HCOO]- 923.50565 303.0
[M+CH3COO]- 937.52130 297.5
[M+Na-2H]- 899.48212 279.3
[M]+ 878.50690 308.0
[M]- 878.50800 308.0
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.