CID 131796395

Cl(i-12:0/a-25:0/i-22:0/a-25:0)[rac]

Structural Information

Molecular Formula
C93H182O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(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/C93H182O17P2/c1-9-85(7)71-63-55-46-40-34-28-22-15-11-13-17-25-31-37-43-49-59-67-75-92(97)109-88(79-103-90(95)73-65-57-48-42-36-30-24-20-19-21-27-33-39-45-53-61-69-83(3)4)81-107-111(99,100)105-77-87(94)78-106-112(101,102)108-82-89(80-104-91(96)74-66-58-52-51-54-62-70-84(5)6)110-93(98)76-68-60-50-44-38-32-26-18-14-12-16-23-29-35-41-47-56-64-72-86(8)10-2/h83-89,94H,9-82H2,1-8H3,(H,99,100)(H,101,102)/t85?,86?,87-,88-,89-/m1/s1
InChIKey
VAHBQZPUKHNFOU-PPWAUWGRSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(22-methyltetracosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1633.2853 Da
Monoisotopic Mass

35.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1634.2926 468.2
[M+Na]+ 1656.2745 459.9
[M-H]- 1632.2780 457.0
[M+NH4]+ 1651.3191 491.3
[M+K]+ 1672.2485 485.0
[M+H-H2O]+ 1616.2826 451.7
[M+HCOO]- 1678.2835 430.9
[M+CH3COO]- 1692.2992 398.5
[M+Na-2H]- 1654.2600 429.5
[M]+ 1633.2848 502.6
[M]- 1633.2858 502.6
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.