CID 131795241

Cl(i-12:0/a-21:0/18:2(9z,11z)/i-24:0)[rac]

Structural Information

Molecular Formula
C84H160O17P2
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)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C84H160O17P2/c1-8-10-11-12-13-14-15-16-21-28-33-38-43-51-58-65-81(86)94-71-79(100-83(88)67-60-53-44-39-34-29-23-20-18-17-19-22-26-31-36-41-48-55-62-75(3)4)73-98-102(90,91)96-69-78(85)70-97-103(92,93)99-74-80(72-95-82(87)66-59-52-47-46-49-56-63-76(5)6)101-84(89)68-61-54-45-40-35-30-25-24-27-32-37-42-50-57-64-77(7)9-2/h14-16,21,75-80,85H,8-13,17-20,22-74H2,1-7H3,(H,90,91)(H,92,93)/b15-14-,21-16-/t77?,78-,79-,80-/m1/s1
InChIKey
NIHHIVHVJZCFCN-UJDQVVKBSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(18-methylicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1503.113 Da
Monoisotopic Mass

29.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1504.1203 445.7
[M+Na]+ 1526.1022 438.8
[M-H]- 1502.1057 437.5
[M+NH4]+ 1521.1468 467.5
[M+K]+ 1542.0762 459.7
[M+H-H2O]+ 1486.1103 428.7
[M+HCOO]- 1548.1112 414.4
[M+CH3COO]- 1562.1269 385.2
[M+Na-2H]- 1524.0877 408.8
[M]+ 1503.1125 474.1
[M]- 1503.1135 474.1
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.