CID 131779908

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

Structural Information

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

1517.1288 Da
Monoisotopic Mass

30.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1518.136076 447.9
[M+Na]+ 1540.118018 441.0
[M-H]- 1516.121524 439.4
[M+NH4]+ 1535.162623 469.8
[M+K]+ 1556.091958 462.1
[M+H-H2O]+ 1500.126060 430.9
[M+HCOO]- 1562.127001 416.4
[M+CH3COO]- 1576.142651 386.7
[M+Na-2H]- 1538.103466 410.9
[M]+ 1517.12825142 476.8
[M]- 1517.12934858 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

literature stripe

Patent stripe

No patent data available for this compound.