CID 53480281

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

Structural Information

Molecular Formula
C45H83O19P3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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\CCCCC
InChI
InChI=1S/C45H83O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h12,14,17-20,37,40-45,48-50H,3-11,13,15-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b14-12-,19-17-,20-18-/t37-,40?,41?,42?,43+,44?,45+/m1/s1
InChIKey
JQAYSACISBUAMX-AGSFKLPHSA-N
Compound name
[(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1020.4741 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.4814 343.8
[M+Na]+ 1043.4633 332.3
[M-H]- 1019.4668 342.3
[M+NH4]+ 1038.5079 346.8
[M+K]+ 1059.4373 335.3
[M+H-H2O]+ 1003.4714 310.9
[M+HCOO]- 1065.4723 340.3
[M+CH3COO]- 1079.4880 315.6
[M+Na-2H]- 1041.4488 305.2
[M]+ 1020.4736 350.4
[M]- 1020.4746 350.4
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.