CID 165415640

Iluxuyqkwsbqgi-gfmlyysjsa-n

Structural Information

Molecular Formula
C27H51O12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
InChI
InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/b10-9-/t20-,22?,23-,24+,25-,26-,27?/m1/s1
InChIKey
ILUXUYQKWSBQGI-GFMLYYSJSA-N
Compound name
[(2R)-1-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

598.3118 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.31908 239.4
[M+Na]+ 621.30102 234.9
[M-H]- 597.30452 234.1
[M+NH4]+ 616.34562 234.2
[M+K]+ 637.27496 231.8
[M+H-H2O]+ 581.30906 225.2
[M+HCOO]- 643.31000 244.8
[M+CH3COO]- 657.32565 248.3
[M+Na-2H]- 619.28647 217.3
[M]+ 598.31125 231.9
[M]- 598.31235 231.9
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.