CID 131823185

Pgp(i-12:0/18:2(9z,11z))

Structural Information

Molecular Formula
C36H68O13P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C36H68O13P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-36(39)49-34(30-45-35(38)26-23-20-18-17-19-22-25-32(2)3)31-48-51(43,44)47-29-33(37)28-46-50(40,41)42/h9-12,32-34,37H,4-8,13-31H2,1-3H3,(H,43,44)(H2,40,41,42)/b10-9-,12-11-/t33-,34+/m0/s1
InChIKey
HQUZTCDPNUNCGT-VHUPYEGGSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

770.4135 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.42078 284.4
[M+Na]+ 793.40272 281.9
[M-H]- 769.40622 282.3
[M+NH4]+ 788.44732 292.8
[M+K]+ 809.37666 283.7
[M+H-H2O]+ 753.41076 265.5
[M+HCOO]- 815.41170 280.1
[M+CH3COO]- 829.42735 280.0
[M+Na-2H]- 791.38817 260.1
[M]+ 770.41295 285.2
[M]- 770.41405 285.2
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.