CID 118702448

Cl(1'-[18:2(9z,12z)/16:0],3'-[16:0/18:2(9z,12z)])

Structural Information

Molecular Formula
C77H142O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C77H142O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-36,71-73,78H,5-20,23-24,27-32,37-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,26-22-,35-33-,36-34-/t71-,72-,73-/m1/s1
InChIKey
YWVIHZOVDVXYPV-AUQPNSDQSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

1400.9722 Da
Monoisotopic Mass

25.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1401.9795 426.6
[M+Na]+ 1423.9614 420.1
[M-H]- 1399.9649 418.2
[M+NH4]+ 1419.0060 444.4
[M+K]+ 1439.9354 436.3
[M+H-H2O]+ 1383.9695 408.0
[M+HCOO]- 1445.9704 406.0
[M+CH3COO]- 1459.9861 372.8
[M+Na-2H]- 1421.9469 390.1
[M]+ 1400.9717 448.7
[M]- 1400.9727 448.7
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

patents stripe