CID 643961

Phosphatidyl (3,5) inositol biphosphate

Structural Information

Molecular Formula
C41H81O19P3
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H81O19P3/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)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36?,37-,38-,39-,40+,41?/m1/s1
InChIKey
UZMPYXSDDZXMAI-OHKKONBVSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

241
References

151
Patents

970.4585 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.46578 298.4
[M+Na]+ 993.44772 294.9
[M+NH4]+ 988.49232 304.8
[M+K]+ 1009.4217 297.6
[M-H]- 969.45122 295.0
[M+Na-2H]- 991.43317 301.2
[M]+ 970.45795 297.9
[M]- 970.45905 297.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe