CID 131783474

Cl(a-13:0/i-20:0/i-14:0/a-21:0)[rac]

Structural Information

Molecular Formula
C77H150O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C77H150O17P2/c1-9-69(7)55-47-39-31-24-20-16-12-14-18-22-26-34-44-52-59-76(81)93-72(63-87-74(79)57-49-41-32-28-27-30-38-46-54-68(5)6)65-91-95(83,84)89-61-71(78)62-90-96(85,86)92-66-73(64-88-75(80)58-50-42-36-35-40-48-56-70(8)10-2)94-77(82)60-51-43-33-25-21-17-13-11-15-19-23-29-37-45-53-67(3)4/h67-73,78H,9-66H2,1-8H3,(H,83,84)(H,85,86)/t69?,70?,71-,72-,73-/m1/s1
InChIKey
KKLSKLCUVJQHFV-YVOZOAAXSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(18-methylnonadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1409.0348 Da
Monoisotopic Mass

27.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1410.0421 409.9
[M+Na]+ 1432.0240 404.8
[M+NH4]+ 1427.0686 424.1
[M+K]+ 1447.9980 415.6
[M-H]- 1408.0275 401.7
[M+Na-2H]- 1430.0095 400.7
[M]+ 1409.0343 410.5
[M]- 1409.0353 410.5
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.