CID 131789676

Cl(a-13:0/18:2(9z,11z)/i-14:0/18:2(9z,11z))[rac]

Structural Information

Molecular Formula
C72H132O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(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/C72H132O17P2/c1-7-10-12-14-16-18-20-22-24-26-28-30-36-44-50-56-71(76)88-67(60-82-69(74)54-48-42-35-33-32-34-40-46-52-64(4)5)62-86-90(78,79)84-58-66(73)59-85-91(80,81)87-63-68(61-83-70(75)55-49-43-39-38-41-47-53-65(6)9-3)89-72(77)57-51-45-37-31-29-27-25-23-21-19-17-15-13-11-8-2/h18-25,64-68,73H,7-17,26-63H2,1-6H3,(H,78,79)(H,80,81)/b20-18-,21-19-,24-22-,25-23-/t65?,66-,67-,68-/m1/s1
InChIKey
CJEZYYBHWCGKMJ-CNLOUXGESA-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-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1330.8939 Da
Monoisotopic Mass

22.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1331.9012 414.3
[M+Na]+ 1353.8831 409.5
[M-H]- 1329.8866 410.4
[M+NH4]+ 1348.9277 434.9
[M+K]+ 1369.8571 424.7
[M+H-H2O]+ 1313.8912 396.9
[M+HCOO]- 1375.8921 390.5
[M+CH3COO]- 1389.9078 363.9
[M+Na-2H]- 1351.8686 380.3
[M]+ 1330.8934 435.6
[M]- 1330.8944 435.6
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.