CID 131781450

Cl(a-13:0/i-24:0/18:2(9z,11z)/i-22:0)[rac]

Structural Information

Molecular Formula
C86H164O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C86H164O17P2/c1-8-10-11-12-13-14-15-16-23-30-35-40-45-53-60-67-83(88)96-73-81(102-85(90)69-62-56-47-42-37-32-27-22-21-25-29-34-39-44-51-58-65-78(5)6)75-100-104(92,93)98-71-80(87)72-99-105(94,95)101-76-82(74-97-84(89)68-61-54-49-48-52-59-66-79(7)9-2)103-86(91)70-63-55-46-41-36-31-26-20-18-17-19-24-28-33-38-43-50-57-64-77(3)4/h14-16,23,77-82,87H,8-13,17-22,24-76H2,1-7H3,(H,92,93)(H,94,95)/b15-14-,23-16-/t79?,80-,81-,82-/m1/s1
InChIKey
VQZDRYNKVJAEDG-RHIXAKIASA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(20-methylhenicosanoyloxy)-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1531.1444 Da
Monoisotopic Mass

30.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1532.1517 450.1
[M+Na]+ 1554.1336 443.0
[M-H]- 1530.1371 441.3
[M+NH4]+ 1549.1782 472.0
[M+K]+ 1570.1076 464.5
[M+H-H2O]+ 1514.1417 433.1
[M+HCOO]- 1576.1426 418.3
[M+CH3COO]- 1590.1583 388.2
[M+Na-2H]- 1552.1191 412.9
[M]+ 1531.1439 479.5
[M]- 1531.1449 479.5
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.