CID 53480306

Pip2(20:1n9/16:0)

Structural Information

Molecular Formula
C45H87O19P3
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)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/C45H87O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)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/h17-18,37,40-45,48-50H,3-16,19-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b18-17-/t37-,40?,41?,42?,43+,44?,45+/m1/s1
InChIKey
FQCMYHRUTFOZPD-NXYSBMGMSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1024.5055 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.5128 347.7
[M+Na]+ 1047.4947 335.0
[M-H]- 1023.4982 344.5
[M+NH4]+ 1042.5393 350.0
[M+K]+ 1063.4687 339.0
[M+H-H2O]+ 1007.5028 314.6
[M+HCOO]- 1069.5037 342.5
[M+CH3COO]- 1083.5194 317.4
[M+Na-2H]- 1045.4802 309.1
[M]+ 1024.5050 354.6
[M]- 1024.5060 354.6
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.