CID 42607490

Pi(18:0/18:0)

Structural Information

Molecular Formula
C45H87O13P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t37-,40?,41-,42?,43?,44?,45?/m1/s1
InChIKey
FQZQXPXKJFOAGE-KICCZPNWSA-N
Compound name
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1272
Patents

866.58844 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.59572 303.4
[M+Na]+ 889.57766 299.9
[M+NH4]+ 884.62226 304.0
[M+K]+ 905.55160 302.2
[M-H]- 865.58116 293.0
[M+Na-2H]- 887.56311 299.2
[M]+ 866.58789 300.2
[M]- 866.58899 300.2
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

patents stripe