CID 131797875

Cl(i-14:0/i-14:0/a-17:0/i-14:0)[rac]

Structural Information

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

2D Structure

compound 2d structure
2
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 386.2
[M+Na]+ 1305.8831 381.9
[M+NH4]+ 1300.9277 400.8
[M+K]+ 1321.8571 391.2
[M-H]- 1281.8866 380.8
[M+Na-2H]- 1303.8686 379.4
[M]+ 1282.8934 387.4
[M]- 1282.8944 387.4
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.