CID 131790250

Cl(a-13:0/18:2(9z,11z)/i-19:0/18:2(9z,11z))[rac]

Structural Information

Molecular Formula
C77H142O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCC/C=C\C=C/CCCCCC)O
InChI
InChI=1S/C77H142O17P2/c1-7-10-12-14-16-18-20-22-24-28-33-37-41-49-55-61-76(81)93-72(65-87-74(79)59-53-47-40-36-32-30-26-27-31-35-39-45-51-57-69(4)5)67-91-95(83,84)89-63-71(78)64-90-96(85,86)92-68-73(66-88-75(80)60-54-48-44-43-46-52-58-70(6)9-3)94-77(82)62-56-50-42-38-34-29-25-23-21-19-17-15-13-11-8-2/h18-25,69-73,78H,7-17,26-68H2,1-6H3,(H,83,84)(H,85,86)/b20-18-,21-19-,24-22-,25-23-/t70?,71-,72-,73-/m1/s1
InChIKey
LAXVRQHDGYPFLZ-XGPKALNESA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] 17-methyloctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1400.9722 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1401.9795 405.2
[M+Na]+ 1423.9614 401.8
[M+NH4]+ 1419.0060 418.1
[M+K]+ 1439.9354 411.4
[M-H]- 1399.9649 397.6
[M+Na-2H]- 1421.9469 396.7
[M]+ 1400.9717 406.2
[M]- 1400.9727 406.2
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.