CID 53480295

Pip2(18:2n6/20:1n9)

Structural Information

Molecular Formula
C47H87O19P3
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/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/C47H87O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)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/h12,14,17-19,21,39,42-47,50-52H,3-11,13,15-16,20,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b14-12-,19-17-,21-18-/t39-,42?,43?,44?,45+,46?,47+/m1/s1
InChIKey
MFTQHYXXUMCICV-PUCHMEJFSA-N
Compound name
[(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1048.5055 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5128 349.9
[M+Na]+ 1071.4947 338.0
[M-H]- 1047.4982 347.6
[M+NH4]+ 1066.5393 352.8
[M+K]+ 1087.4687 341.9
[M+H-H2O]+ 1031.5028 316.8
[M+HCOO]- 1093.5037 345.6
[M+CH3COO]- 1107.5194 320.1
[M+Na-2H]- 1069.4802 311.6
[M]+ 1048.5050 357.1
[M]- 1048.5060 357.1
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.