CID 53480334

Pip2(22:4n3/16:0)

Structural Information

Molecular Formula
C47H85O19P3
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)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/C47H85O19P3/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/h5,7,11,13,17-18,20-21,39,42-47,50-52H,3-4,6,8-10,12,14-16,19,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5-,13-11-,18-17-,21-20-/t39-,42?,43?,44?,45+,46?,47+/m1/s1
InChIKey
KFFAKFFNUXICKJ-KPBDWNDJSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1046.4897 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.4970 310.4
[M+Na]+ 1069.4789 308.1
[M+NH4]+ 1064.5235 316.6
[M+K]+ 1085.4529 311.0
[M-H]- 1045.4824 308.1
[M+Na-2H]- 1067.4644 313.3
[M]+ 1046.4892 310.6
[M]- 1046.4902 310.6
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.