CID 15432456

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

Structural Information

Molecular Formula
C25H48O16P2
SMILES
CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC
InChI
InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20+,21+,22-,23-,24-,25+/m1/s1
InChIKey
LKXJHTKDXMQMDM-UCGOVMIJSA-N
Compound name
[(2R)-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.24176 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.24904 257.3
[M+Na]+ 689.23098 250.7
[M-H]- 665.23448 258.2
[M+NH4]+ 684.27558 258.2
[M+K]+ 705.20492 247.2
[M+H-H2O]+ 649.23902 235.4
[M+HCOO]- 711.23996 261.4
[M+CH3COO]- 725.25561 259.3
[M+Na-2H]- 687.21643 232.3
[M]+ 666.24121 254.2
[M]- 666.24231 254.2
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