CID 71581135

1-octadecanoyl-sn-glycero-3-phospho-d-myo-inositol(1-)

Structural Information

Molecular Formula
C27H53O12P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
InChI
InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22?,23-,24+,25-,26-,27?/m1/s1
InChIKey
MXAFDFDAIFZFET-QIEOIKHQSA-N
Compound name
[(2R)-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

90
Patents

600.32745 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.33473 243.2
[M+Na]+ 623.31667 241.6
[M+NH4]+ 618.36127 242.5
[M+K]+ 639.29061 239.9
[M-H]- 599.32017 236.7
[M+Na-2H]- 621.30212 244.0
[M]+ 600.32690 240.4
[M]- 600.32800 240.4
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