CID 53480283

Pip2(18:1n9/18:3n3)

Structural Information

Molecular Formula
C45H81O19P3
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\C/C=C\CC
InChI
InChI=1S/C45H81O19P3/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/h6,8,12,14,17-20,37,40-45,48-50H,3-5,7,9-11,13,15-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b8-6-,14-12-,19-17-,20-18-/t37-,40?,41?,42?,43+,44?,45+/m1/s1
InChIKey
DZBDBZXDDMVSKS-KALKXSCQSA-N
Compound name
[(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1018.4585 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.4658 304.4
[M+Na]+ 1041.4477 302.3
[M+NH4]+ 1036.4923 310.7
[M+K]+ 1057.4217 304.9
[M-H]- 1017.4512 302.7
[M+Na-2H]- 1039.4332 307.0
[M]+ 1018.4580 304.7
[M]- 1018.4590 304.7
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.