CID 131794120

Cl(i-12:0/a-15:0/i-13:0/i-19:0)[rac]

Structural Information

Molecular Formula
C68H132O17P2
SMILES
CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C68H132O17P2/c1-9-61(8)47-39-31-22-17-18-24-35-43-51-68(73)85-64(55-79-66(71)49-41-33-27-26-30-38-46-60(6)7)57-83-87(76,77)81-53-62(69)52-80-86(74,75)82-56-63(54-78-65(70)48-40-32-25-19-21-29-37-45-59(4)5)84-67(72)50-42-34-23-16-14-12-10-11-13-15-20-28-36-44-58(2)3/h58-64,69H,9-57H2,1-8H3,(H,74,75)(H,76,77)/t61?,62-,63-,64-/m1/s1
InChIKey
BDNDNLBVGSPKEM-QFLSEQQCSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1282.8939 Da
Monoisotopic Mass

22.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1283.9012 410.3
[M+Na]+ 1305.8831 404.7
[M-H]- 1281.8866 407.2
[M+NH4]+ 1300.9277 432.6
[M+K]+ 1321.8571 421.2
[M+H-H2O]+ 1265.8912 394.0
[M+HCOO]- 1327.8921 380.0
[M+CH3COO]- 1341.9078 359.3
[M+Na-2H]- 1303.8686 377.0
[M]+ 1282.8934 432.1
[M]- 1282.8944 432.1
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.