CID 131790141

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

Structural Information

Molecular Formula
C76H140O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCC/C=C\C=C/CCCCCC)O
InChI
InChI=1S/C76H140O17P2/c1-7-9-11-13-15-17-19-21-23-25-31-35-41-48-54-60-75(80)92-71(64-86-73(78)58-52-46-40-34-30-28-27-29-33-38-44-50-56-68(3)4)66-90-94(82,83)88-62-70(77)63-89-95(84,85)91-67-72(65-87-74(79)59-53-47-43-37-39-45-51-57-69(5)6)93-76(81)61-55-49-42-36-32-26-24-22-20-18-16-14-12-10-8-2/h17-24,68-72,77H,7-16,25-67H2,1-6H3,(H,82,83)(H,84,85)/b19-17-,20-18-,23-21-,24-22-/t70?,71-,72-/m1/s1
InChIKey
JWHKUVSOLWFRGT-AOLUMIQNSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1386.9565 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1387.9638 424.0
[M+Na]+ 1409.9457 418.8
[M-H]- 1385.9492 418.8
[M+NH4]+ 1404.9903 444.7
[M+K]+ 1425.9197 435.4
[M+H-H2O]+ 1369.9538 406.6
[M+HCOO]- 1431.9547 399.0
[M+CH3COO]- 1445.9704 371.0
[M+Na-2H]- 1407.9312 389.1
[M]+ 1386.9560 447.2
[M]- 1386.9570 447.2
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.