CID 11657962

1,2-dioctanoyl-sn-glycero-3-phospho-(1d-myo-inositol-3,5-bisphosphate)(5-)

Structural Information

Molecular Formula
C25H49O19P3
SMILES
CCCCCCCC(=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)CCCCCCC
InChI
InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20?,21-,22-,23-,24+,25?/m1/s1
InChIKey
QXHVLVSULWMTCV-MKRLDBNQSA-N
Compound name
[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

746.20807 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.21535 229.6
[M+Na]+ 769.19729 231.8
[M-H]- 745.20079 230.8
[M+NH4]+ 764.24189 286.2
[M+K]+ 785.17123 222.1
[M+H-H2O]+ 729.20533 215.4
[M+HCOO]- 791.20627 286.2
[M+CH3COO]- 805.22192 270.4
[M+Na-2H]- 767.18274 246.2
[M]+ 746.20752 218.3
[M]- 746.20862 218.3
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

No patent data available for this compound.