CID 131792801

Cl(i-12:0/i-12:0/i-14:0/i-12:0)

Structural Information

Molecular Formula
C59H114O17P2
SMILES
CC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C59H114O17P2/c1-49(2)35-27-19-11-9-10-12-23-31-39-56(61)69-45-54(75-58(63)41-33-25-17-14-21-29-37-51(5)6)47-73-77(65,66)71-43-53(60)44-72-78(67,68)74-48-55(76-59(64)42-34-26-18-15-22-30-38-52(7)8)46-70-57(62)40-32-24-16-13-20-28-36-50(3)4/h49-55,60H,9-48H2,1-8H3,(H,65,66)(H,67,68)/t53-,54-,55-/m1/s1
InChIKey
APPIWXQRSCLPIM-AKNLOROWSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1156.7532 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1157.7605 360.5
[M+Na]+ 1179.7424 357.0
[M+NH4]+ 1174.7870 375.5
[M+K]+ 1195.7164 364.8
[M-H]- 1155.7459 357.9
[M+Na-2H]- 1177.7279 356.3
[M]+ 1156.7527 362.3
[M]- 1156.7537 362.3
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.