CID 131794082

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

Structural Information

Molecular Formula
C62H120O17P2
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)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCC(C)C)O
InChI
InChI=1S/C62H120O17P2/c1-9-54(7)40-32-24-15-11-12-16-28-36-44-61(66)78-57(48-72-59(64)42-34-26-20-18-23-31-39-53(5)6)50-76-80(68,69)74-46-56(63)47-75-81(70,71)77-51-58(79-62(67)45-37-29-17-13-14-22-30-38-52(3)4)49-73-60(65)43-35-27-21-19-25-33-41-55(8)10-2/h52-58,63H,9-51H2,1-8H3,(H,68,69)(H,70,71)/t54?,55?,56-,57+,58+/m0/s1
InChIKey
MBLBLRNHCVTWFB-IZPDRRBISA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1198.8 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.8073 369.3
[M+Na]+ 1221.7892 365.5
[M+NH4]+ 1216.8338 384.1
[M+K]+ 1237.7632 373.9
[M-H]- 1197.7927 365.7
[M+Na-2H]- 1219.7747 364.2
[M]+ 1198.7995 370.9
[M]- 1198.8005 370.9
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.