CID 53480246

Pip2(16:1n7/18:1n9)

Structural Information

Molecular Formula
C43H81O19P3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)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/C43H81O19P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)59-35(33-57-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h14,16-18,35,38-43,46-48H,3-13,15,19-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b16-14-,18-17-/t35-,38?,39?,40?,41+,42?,43+/m1/s1
InChIKey
RDFHKVSRQVTPND-VZUXUPECSA-N
Compound name
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

994.4585 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.46578 339.5
[M+Na]+ 1017.4477 327.7
[M-H]- 993.45122 337.9
[M+NH4]+ 1012.4923 342.2
[M+K]+ 1033.4217 330.5
[M+H-H2O]+ 977.45576 306.7
[M+HCOO]- 1039.4567 335.9
[M+CH3COO]- 1053.4724 311.9
[M+Na-2H]- 1015.4332 300.8
[M]+ 994.45795 345.6
[M]- 994.45905 345.6
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.