CID 131791864

Cl(i-13:0/i-14:0/i-13:0/i-14:0)

Structural Information

Molecular Formula
C63H122O17P2
SMILES
CC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C)O
InChI
InChI=1S/C63H122O17P2/c1-53(2)39-31-23-15-9-11-19-29-37-45-62(67)79-58(49-73-60(65)43-35-27-21-13-17-25-33-41-55(5)6)51-77-81(69,70)75-47-57(64)48-76-82(71,72)78-52-59(50-74-61(66)44-36-28-22-14-18-26-34-42-56(7)8)80-63(68)46-38-30-20-12-10-16-24-32-40-54(3)4/h53-59,64H,9-52H2,1-8H3,(H,69,70)(H,71,72)/t58-,59-/m1/s1
InChIKey
PNZZIHUYSNGKDV-LPSHHRBJSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1212.8157 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1213.8230 372.2
[M+Na]+ 1235.8049 368.3
[M+NH4]+ 1230.8495 387.0
[M+K]+ 1251.7789 376.8
[M-H]- 1211.8084 368.3
[M+Na-2H]- 1233.7904 366.8
[M]+ 1212.8152 373.7
[M]- 1212.8162 373.7
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.