CID 53480250

Pip2(18:0/16:0)

Structural Information

Molecular Formula
C43H85O19P3
SMILES
CCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC
InChI
InChI=1S/C43H85O19P3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)57-33-35(59-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)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/h35,38-43,46-48H,3-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/t35-,38?,39?,40?,41+,42?,43+/m1/s1
InChIKey
CIKAEWLGOIVQBP-NXVRDOABSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

998.4898 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.49708 343.5
[M+Na]+ 1021.4790 330.6
[M-H]- 997.48252 340.3
[M+NH4]+ 1016.5236 345.6
[M+K]+ 1037.4530 334.2
[M+H-H2O]+ 981.48706 310.5
[M+HCOO]- 1043.4880 338.3
[M+CH3COO]- 1057.5037 313.8
[M+Na-2H]- 1019.4645 304.7
[M]+ 998.48925 349.9
[M]- 998.49035 349.9
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.