CID 131790097

Cl(i-13:0/18:2(9z,11z)/18:2(9z,11z)/a-15:0)[rac]

Structural Information

Molecular Formula
C73H134O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCC/C=C\C=C/CCCCCC)O)OC(=O)CCCCCCCCCCC(C)CC
InChI
InChI=1S/C73H134O17P2/c1-7-10-12-14-16-18-20-22-24-26-28-30-37-43-49-55-70(75)83-61-68(90-73(78)58-52-46-39-33-32-36-42-48-54-66(6)9-3)63-87-91(79,80)85-59-67(74)60-86-92(81,82)88-64-69(62-84-71(76)56-50-44-40-34-35-41-47-53-65(4)5)89-72(77)57-51-45-38-31-29-27-25-23-21-19-17-15-13-11-8-2/h18-25,65-69,74H,7-17,26-64H2,1-6H3,(H,79,80)(H,81,82)/b20-18-,21-19-,24-22-,25-23-/t66?,67?,68-,69-/m1/s1
InChIKey
CKLVHQBLEADLCM-MAPJXCSXSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1344.9097 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1345.9170 416.7
[M+Na]+ 1367.8989 411.8
[M-H]- 1343.9024 412.5
[M+NH4]+ 1362.9435 437.4
[M+K]+ 1383.8729 427.4
[M+H-H2O]+ 1327.9070 399.4
[M+HCOO]- 1389.9079 392.6
[M+CH3COO]- 1403.9236 365.7
[M+Na-2H]- 1365.8844 382.6
[M]+ 1344.9092 438.5
[M]- 1344.9102 438.5
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.