CID 53480279

Pip2(18:1n9/18:1n7)

Structural Information

Molecular Formula
C45H85O19P3
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)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C45H85O19P3/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/h14,16-17,19,37,40-45,48-50H,3-13,15,18,20-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b16-14-,19-17-/t37-,40?,41?,42?,43+,44?,45+/m1/s1
InChIKey
FTGIODLRWIZESB-FHYSITRGSA-N
Compound name
[(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1022.4898 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.4971 345.7
[M+Na]+ 1045.4790 333.6
[M-H]- 1021.4825 343.4
[M+NH4]+ 1040.5236 348.3
[M+K]+ 1061.4530 337.1
[M+H-H2O]+ 1005.4871 312.7
[M+HCOO]- 1067.4880 341.3
[M+CH3COO]- 1081.5037 316.5
[M+Na-2H]- 1043.4645 307.2
[M]+ 1022.4893 352.4
[M]- 1022.4903 352.4
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.