CID 53481801

Pgp(16:0/20:3n6)

Structural Information

Molecular Formula
C42H78O13P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C42H78O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(45)55-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)37-51-41(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,39-40,43H,3-10,12,14-16,19,21,23-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,18-17-,22-20-/t39-,40+/m0/s1
InChIKey
OFOWZJMRNRECQR-WQQWEMLQSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

852.49176 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.49904 302.0
[M+Na]+ 875.48098 298.5
[M-H]- 851.48448 297.0
[M+NH4]+ 870.52558 309.1
[M+K]+ 891.45492 301.8
[M+H-H2O]+ 835.48902 282.0
[M+HCOO]- 897.48996 298.5
[M+CH3COO]- 911.50561 293.6
[M+Na-2H]- 873.46643 275.2
[M]+ 852.49121 303.3
[M]- 852.49231 303.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.