CID 131789584

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

Structural Information

Molecular Formula
C71H130O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@@H](COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\C=C/CCCCCC)COC(=O)CCCCCCCCC(CC)C)O)O)COC(=O)CCCCCCCCC(CC)C
InChI
InChI=1S/C71H130O17P2/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-43-49-55-70(75)87-66(59-81-68(73)53-47-41-37-35-39-45-51-63(5)9-3)61-85-89(77,78)83-57-65(72)58-84-90(79,80)86-62-67(60-82-69(74)54-48-42-38-36-40-46-52-64(6)10-4)88-71(76)56-50-44-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h19-26,63-67,72H,7-18,27-62H2,1-6H3,(H,77,78)(H,79,80)/b21-19-,22-20-,25-23-,26-24-/t63?,64?,65?,66-,67-/m1/s1
InChIKey
CDCRXZPIRBSNDQ-IMCDHDIISA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1316.8783 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1317.8856 411.8
[M+Na]+ 1339.8675 407.1
[M-H]- 1315.8710 408.2
[M+NH4]+ 1334.9121 432.4
[M+K]+ 1355.8415 421.9
[M+H-H2O]+ 1299.8756 394.4
[M+HCOO]- 1361.8765 388.3
[M+CH3COO]- 1375.8922 362.0
[M+Na-2H]- 1337.8530 378.1
[M]+ 1316.8778 432.6
[M]- 1316.8788 432.6
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.