CID 53480336

Pip2(22:5n6/16:0)

Structural Information

Molecular Formula
C47H83O19P3
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)OP(=O)(O)O)OP(=O)(O)O)O
InChI
InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17-18,20-21,24-25,29,31,39,42-47,50-52H,3-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,18-17-,21-20-,25-24-,31-29-/t39-,42?,43?,44?,45+,46?,47+/m1/s1
InChIKey
LFVYCMOQUUAYLX-VTSPLDJPSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1044.4741 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.4814 308.9
[M+Na]+ 1067.4633 307.1
[M+NH4]+ 1062.5079 315.2
[M+K]+ 1083.4373 309.8
[M-H]- 1043.4668 307.3
[M+Na-2H]- 1065.4488 311.6
[M]+ 1044.4736 309.4
[M]- 1044.4746 309.4
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.