CID 53480225

Pip2(16:0/16:2n4)

Structural Information

Molecular Formula
C41H77O19P3
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCC
InChI
InChI=1S/C41H77O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h8,10,14,16,33,36-41,44-46H,3-7,9,11-13,15,17-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/b10-8-,16-14-/t33-,36?,37?,38?,39+,40?,41+/m1/s1
InChIKey
WIEOPUXGFYHYFE-SBVOMWEXSA-N
Compound name
[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

966.4272 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.43448 333.2
[M+Na]+ 989.41642 321.8
[M-H]- 965.41992 332.4
[M+NH4]+ 984.46102 335.9
[M+K]+ 1005.3904 323.7
[M+H-H2O]+ 949.42446 300.5
[M+HCOO]- 1011.4254 330.5
[M+CH3COO]- 1025.4411 307.3
[M+Na-2H]- 987.40187 294.4
[M]+ 966.42665 338.6
[M]- 966.42775 338.6
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.