CID 53480330

Pip2(20:4n3/18:1n9)

Structural Information

Molecular Formula
C47H83O19P3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/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/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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/h5,7,11,13,17-19,21-23,39,42-47,50-52H,3-4,6,8-10,12,14-16,20,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5-,13-11-,19-17-,21-18-,23-22-/t39-,42?,43?,44?,45+,46?,47+/m1/s1
InChIKey
KCVODVLHOOAWOQ-BNAKQBAWSA-N
Compound name
[(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1044.4741 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.4814 346.3
[M+Na]+ 1067.4633 335.6
[M-H]- 1043.4668 345.7
[M+NH4]+ 1062.5079 349.9
[M+K]+ 1083.4373 338.6
[M+H-H2O]+ 1027.4714 313.4
[M+HCOO]- 1089.4723 343.6
[M+CH3COO]- 1103.4880 318.3
[M+Na-2H]- 1065.4488 307.7
[M]+ 1044.4736 353.2
[M]- 1044.4746 353.2
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

No patent data available for this compound.