CID 71668360

1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1d-myo-inositol(1-)

Structural Information

Molecular Formula
C37H71O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C37H71O13P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-17-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h29,32-37,40-44H,3-28H2,1-2H3,(H,45,46)/t29-,32?,33-,34+,35-,36-,37?/m1/s1
InChIKey
OOIYGIBLKJXABS-QMQOCPPKSA-N
Compound name
[(2R)-2-dodecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

754.46326 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.47054 279.8
[M+Na]+ 777.45248 274.5
[M-H]- 753.45598 273.2
[M+NH4]+ 772.49708 278.9
[M+K]+ 793.42642 275.9
[M+H-H2O]+ 737.46052 266.3
[M+HCOO]- 799.46146 280.1
[M+CH3COO]- 813.47711 279.9
[M+Na-2H]- 775.43793 254.3
[M]+ 754.46271 275.6
[M]- 754.46381 275.6
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.