CID 131781054

Cl(i-13:0/i-22:0/a-25:0/18:2(9z,11z))[rac]

Structural Information

Molecular Formula
C87H166O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C87H166O17P2/c1-8-10-11-12-13-14-15-16-23-31-36-41-48-56-63-70-86(91)103-82(74-97-84(89)68-61-54-47-40-35-30-26-20-18-17-19-25-29-34-39-46-53-60-67-80(7)9-2)76-101-105(93,94)99-72-81(88)73-100-106(95,96)102-77-83(75-98-85(90)69-62-55-50-43-45-52-59-66-79(5)6)104-87(92)71-64-57-49-42-37-32-27-22-21-24-28-33-38-44-51-58-65-78(3)4/h14-16,23,78-83,88H,8-13,17-22,24-77H2,1-7H3,(H,93,94)(H,95,96)/b15-14-,23-16-/t80?,81?,82-,83-/m1/s1
InChIKey
HYDQXDUFAIPTFT-JRFBGXPESA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1545.16 Da
Monoisotopic Mass

31.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1546.1673 452.3
[M+Na]+ 1568.1492 445.1
[M-H]- 1544.1527 443.2
[M+NH4]+ 1563.1938 474.2
[M+K]+ 1584.1232 467.0
[M+H-H2O]+ 1528.1573 435.3
[M+HCOO]- 1590.1582 420.2
[M+CH3COO]- 1604.1739 389.7
[M+Na-2H]- 1566.1347 414.8
[M]+ 1545.1595 482.2
[M]- 1545.1605 482.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.