CID 86289129

1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1d-myo-inositol 4-phosphate(3-)

Structural Information

Molecular Formula
C45H86O16P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)44(41(49)43(45)51)60-62(52,53)54/h18,20,37,40-45,48-51H,3-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b20-18-/t37-,40-,41+,42-,43-,44?,45?/m1/s1
InChIKey
HGTWQOJDTOGJCZ-FCVCZRQGSA-N
Compound name
[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.5391 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.54638 305.2
[M+Na]+ 967.52832 302.0
[M+NH4]+ 962.57292 308.7
[M+K]+ 983.50226 304.7
[M-H]- 943.53182 298.5
[M+Na-2H]- 965.51377 302.1
[M]+ 944.53855 303.6
[M]- 944.53965 303.6
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.