CID 168432223

Chebi:195486

Structural Information

Molecular Formula
C31H51O12P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C31H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)42-24(22-32)23-41-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h3-4,6-7,9-10,12-13,15-16,24,26-32,34-38H,2,5,8,11,14,17-23H2,1H3,(H,39,40)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-,26?,27-,28+,29-,30-,31?/m1/s1
InChIKey
ZWBQFBXCLSLPPE-YIBHOBDNSA-N
Compound name
[(2R)-1-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.3118 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.31908 243.7
[M+Na]+ 669.30102 240.9
[M-H]- 645.30452 240.3
[M+NH4]+ 664.34562 239.8
[M+K]+ 685.27496 237.6
[M+H-H2O]+ 629.30906 229.4
[M+HCOO]- 691.31000 251.0
[M+CH3COO]- 705.32565 254.8
[M+Na-2H]- 667.28647 222.1
[M]+ 646.31125 235.8
[M]- 646.31235 235.8
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.