CID 131790673

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

Structural Information

Molecular Formula
C83H158O17P2
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)CC)OC(=O)CCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C83H158O17P2/c1-8-10-11-12-13-14-15-16-21-26-32-37-44-52-59-66-82(87)100-79(71-94-81(86)65-58-51-46-39-41-48-55-62-75(5)6)73-98-102(91,92)96-69-77(84)68-95-101(89,90)97-72-78(99-83(88)67-60-53-45-38-33-28-27-29-34-40-47-54-61-74(3)4)70-93-80(85)64-57-50-43-36-31-25-23-20-18-17-19-22-24-30-35-42-49-56-63-76(7)9-2/h14-16,21,74-79,84H,8-13,17-20,22-73H2,1-7H3,(H,89,90)(H,91,92)/b15-14-,21-16-/t76?,77?,78-,79-/m1/s1
InChIKey
BZQYHIIHZPTTCC-UDJOSSEASA-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-(16-methylheptadecanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1489.0974 Da
Monoisotopic Mass

29.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1490.1047 443.5
[M+Na]+ 1512.0866 436.7
[M-H]- 1488.0901 435.6
[M+NH4]+ 1507.1312 465.2
[M+K]+ 1528.0606 457.2
[M+H-H2O]+ 1472.0947 426.4
[M+HCOO]- 1534.0956 412.5
[M+CH3COO]- 1548.1113 383.6
[M+Na-2H]- 1510.0721 406.8
[M]+ 1489.0969 471.3
[M]- 1489.0979 471.3
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.