CID 53480242

Pip2(16:1n7/16:0)

Structural Information

Molecular Formula
C41H79O19P3
SMILES
CCCCCCCCCCCCCCCC(=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/C41H79O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h13,15,33,36-41,44-46H,3-12,14,16-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/b15-13-/t33-,36?,37?,38?,39+,40?,41+/m1/s1
InChIKey
CJGFXTNRJDPBNX-RFPNSXCGSA-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] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

968.4429 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.45018 335.2
[M+Na]+ 991.43212 323.2
[M-H]- 967.43562 333.5
[M+NH4]+ 986.47672 337.5
[M+K]+ 1007.4061 325.6
[M+H-H2O]+ 951.44016 302.4
[M+HCOO]- 1013.4411 331.6
[M+CH3COO]- 1027.4568 308.2
[M+Na-2H]- 989.41757 296.3
[M]+ 968.44235 340.8
[M]- 968.44345 340.8
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.