CID 146014757

Chebi:146284

Structural Information

Molecular Formula
C47H83O15P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(CCCCC)OO
InChI
InChI=1S/C47H83O15P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-40(48)58-36-39(37-59-63(56,57)62-47-45(53)43(51)42(50)44(52)46(47)54)60-41(49)35-31-27-24-21-18-15-16-19-22-25-29-33-38(61-55)32-28-6-4-2/h15-16,21-22,24-25,29,33,38-39,42-47,50-55H,3-14,17-20,23,26-28,30-32,34-37H2,1-2H3,(H,56,57)/b16-15-,24-21-,25-22-,33-29+/t38?,39-,42?,43-,44+,45-,46-,47?/m1/s1
InChIKey
GQSFRVKLQCAIJY-UEVBGTDWSA-N
Compound name
[(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.54694 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.55422 310.4
[M+Na]+ 941.53616 304.1
[M-H]- 917.53966 305.2
[M+NH4]+ 936.58076 311.2
[M+K]+ 957.51010 308.1
[M+H-H2O]+ 901.54420 295.7
[M+HCOO]- 963.54514 305.5
[M+CH3COO]- 977.56079 304.4
[M+Na-2H]- 939.52161 282.0
[M]+ 918.54639 308.3
[M]- 918.54749 308.3
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.