CID 131790776

Cl(a-13:0/a-13:0/i-14:0/a-17:0)[rac]

Structural Information

Molecular Formula
C66H128O17P2
SMILES
CCC(C)CCCCCCCCCCCCC(=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)CCCCCCCCC(C)CC)O
InChI
InChI=1S/C66H128O17P2/c1-9-57(6)43-35-27-19-14-12-13-15-21-32-40-48-65(70)82-61(52-76-63(68)46-38-30-20-17-16-18-26-34-42-56(4)5)54-80-84(72,73)78-50-60(67)51-79-85(74,75)81-55-62(83-66(71)49-41-33-25-23-29-37-45-59(8)11-3)53-77-64(69)47-39-31-24-22-28-36-44-58(7)10-2/h56-62,67H,9-55H2,1-8H3,(H,72,73)(H,74,75)/t57?,58?,59?,60-,61-,62-/m1/s1
InChIKey
SIMNYEYUFLRIBB-SJIZFNHQSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 14-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1254.8627 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1255.8700 380.7
[M+Na]+ 1277.8519 376.6
[M+NH4]+ 1272.8965 395.4
[M+K]+ 1293.8259 385.5
[M-H]- 1253.8554 375.8
[M+Na-2H]- 1275.8374 374.4
[M]+ 1254.8622 382.0
[M]- 1254.8632 382.0
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.