CID 131797505

Cl(i-14:0/i-13:0/18:2(9z,11z)/i-22:0)

Structural Information

Molecular Formula
C76H144O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C76H144O17P2/c1-8-9-10-11-12-13-14-15-18-22-25-28-36-43-50-57-73(78)86-63-71(92-75(80)59-52-45-38-29-26-23-20-17-16-19-21-24-27-33-40-47-54-67(2)3)65-90-94(82,83)88-61-70(77)62-89-95(84,85)91-66-72(93-76(81)60-53-46-39-32-35-42-49-56-69(6)7)64-87-74(79)58-51-44-37-31-30-34-41-48-55-68(4)5/h13-15,18,67-72,77H,8-12,16-17,19-66H2,1-7H3,(H,82,83)(H,84,85)/b14-13-,18-15-/t70?,71-,72-/m1/s1
InChIKey
KUQHRTSZXCFIPQ-UVQPODFVSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1390.9879 Da
Monoisotopic Mass

25.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1391.9952 427.1
[M+Na]+ 1413.9771 421.2
[M-H]- 1389.9806 421.6
[M+NH4]+ 1409.0217 448.7
[M+K]+ 1429.9511 439.2
[M+H-H2O]+ 1373.9852 410.2
[M+HCOO]- 1435.9861 398.2
[M+CH3COO]- 1450.0018 372.2
[M+Na-2H]- 1411.9626 392.0
[M]+ 1390.9874 451.5
[M]- 1390.9884 451.5
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.