CID 131790158

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

Structural Information

Molecular Formula
C77H142O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](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)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C77H142O17P2/c1-7-10-12-14-16-18-20-22-24-28-32-36-40-47-53-59-74(79)87-65-72(93-76(81)62-56-50-42-38-34-30-26-27-31-35-39-45-51-57-69(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)61-55-49-41-37-33-29-25-23-21-19-17-15-13-11-8-2/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
DQBSACLQVUOAIM-XGPKALNESA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 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 426.4
[M+Na]+ 1423.9614 421.0
[M-H]- 1399.9649 420.8
[M+NH4]+ 1419.0060 447.2
[M+K]+ 1439.9354 438.0
[M+H-H2O]+ 1383.9695 409.0
[M+HCOO]- 1445.9704 401.1
[M+CH3COO]- 1459.9861 372.8
[M+Na-2H]- 1421.9469 391.3
[M]+ 1400.9717 450.1
[M]- 1400.9727 450.1
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.