CID 131790623

Cl(i-13:0/18:2(9z,11z)/i-24:0/a-21:0)[rac]

Structural Information

Molecular Formula
C85H162O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C85H162O17P2/c1-8-10-11-12-13-14-15-16-21-29-34-39-46-54-61-68-85(90)102-81(73-96-83(88)67-60-53-48-41-43-50-57-64-77(5)6)75-100-104(93,94)98-71-79(86)70-97-103(91,92)99-74-80(101-84(89)69-62-55-47-40-35-30-25-24-27-32-37-44-51-58-65-78(7)9-2)72-95-82(87)66-59-52-45-38-33-28-23-20-18-17-19-22-26-31-36-42-49-56-63-76(3)4/h14-16,21,76-81,86H,8-13,17-20,22-75H2,1-7H3,(H,91,92)(H,93,94)/b15-14-,21-16-/t78?,79?,80-,81-/m1/s1
InChIKey
UAPQHJNXUZRDSE-UKXZMWMLSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1517.1288 Da
Monoisotopic Mass

30.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1518.1361 447.9
[M+Na]+ 1540.1180 441.0
[M-H]- 1516.1215 439.4
[M+NH4]+ 1535.1626 469.8
[M+K]+ 1556.0920 462.1
[M+H-H2O]+ 1500.1261 430.9
[M+HCOO]- 1562.1270 416.4
[M+CH3COO]- 1576.1427 386.7
[M+Na-2H]- 1538.1035 410.9
[M]+ 1517.1283 476.8
[M]- 1517.1293 476.8
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.