CID 73353471

Chebi:193055

Structural Information

Molecular Formula
C29H49O12P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24?,25-,26+,27-,28-,29?/m1/s1
InChIKey
OKEQUIXTUXJQNT-VUSDMFPISA-N
Compound name
[(2R)-1-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.29614 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.30342 240.7
[M+Na]+ 643.28536 240.7
[M+NH4]+ 638.32996 239.8
[M+K]+ 659.25930 238.9
[M-H]- 619.28886 236.6
[M+Na-2H]- 641.27081 242.6
[M]+ 620.29559 238.9
[M]- 620.29669 238.9
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.