CID 131791818

Cl(a-13:0/i-14:0/i-12:0/i-12:0)[rac]

Structural Information

Molecular Formula
C60H116O17P2
SMILES
CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C60H116O17P2/c1-9-53(8)39-31-23-16-19-25-33-41-58(63)71-46-55(76-59(64)42-34-26-13-11-10-12-20-28-36-50(2)3)48-74-78(66,67)72-44-54(61)45-73-79(68,69)75-49-56(77-60(65)43-35-27-18-15-22-30-38-52(6)7)47-70-57(62)40-32-24-17-14-21-29-37-51(4)5/h50-56,61H,9-49H2,1-8H3,(H,66,67)(H,68,69)/t53?,54-,55+,56+/m0/s1
InChIKey
HRAFGHBVIGGRGT-BPSWZEABSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1170.7688 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1171.7761 363.5
[M+Na]+ 1193.7580 359.9
[M+NH4]+ 1188.8026 378.4
[M+K]+ 1209.7320 367.9
[M-H]- 1169.7615 360.5
[M+Na-2H]- 1191.7435 358.9
[M]+ 1170.7683 365.2
[M]- 1170.7693 365.2
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.