CID 131823111

Pgp(20:3(8z,11z,14z)/18:2(9z,12z))

Structural Information

Molecular Formula
C44H78O13P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C44H78O13P2/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/h11-14,17-19,21-23,41-42,45H,3-10,15-16,20,24-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,14-12-,19-17-,21-18-,23-22-/t41-,42+/m0/s1
InChIKey
UWLKGDACDMXIIO-GTPDRRISSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

876.49176 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.49904 304.6
[M+Na]+ 899.48098 302.1
[M-H]- 875.48448 300.6
[M+NH4]+ 894.52558 312.4
[M+K]+ 915.45492 305.2
[M+H-H2O]+ 859.48902 284.6
[M+HCOO]- 921.48996 302.1
[M+CH3COO]- 935.50561 296.3
[M+Na-2H]- 897.46643 278.1
[M]+ 876.49121 306.0
[M]- 876.49231 306.0
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.