CID 131796323

Cl(i-12:0/a-25:0/i-19:0/a-25:0)[rac]

Structural Information

Molecular Formula
C90H176O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C90H176O17P2/c1-9-82(7)68-60-52-43-37-31-25-19-15-11-13-17-21-27-34-40-46-56-64-72-89(94)106-85(76-100-87(92)70-62-54-45-39-33-29-23-24-30-36-42-50-58-66-80(3)4)78-104-108(96,97)102-74-84(91)75-103-109(98,99)105-79-86(77-101-88(93)71-63-55-49-48-51-59-67-81(5)6)107-90(95)73-65-57-47-41-35-28-22-18-14-12-16-20-26-32-38-44-53-61-69-83(8)10-2/h80-86,91H,9-79H2,1-8H3,(H,96,97)(H,98,99)/t82?,83?,84-,85-,86-/m1/s1
InChIKey
CEGWCNRQGZLIKH-LNIBWPIQSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(22-methyltetracosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1591.2383 Da
Monoisotopic Mass

34.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1592.2456 462.0
[M+Na]+ 1614.2275 453.9
[M-H]- 1590.2310 451.7
[M+NH4]+ 1609.2721 484.9
[M+K]+ 1630.2015 478.0
[M+H-H2O]+ 1574.2356 445.5
[M+HCOO]- 1636.2365 425.4
[M+CH3COO]- 1650.2522 394.5
[M+Na-2H]- 1612.2130 423.8
[M]+ 1591.2378 494.7
[M]- 1591.2388 494.7
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.