CID 52926261

Ps(p-20:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C46H82NO9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H82NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,37,39,43-44H,3-11,13,15-17,19,21-23,25,27-29,31,33-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b14-12-,20-18-,26-24-,32-30-,39-37-/t43-,44+/m1/s1
InChIKey
HFOCBJBGJWHDRY-BKTKHYBUSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.5727 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.57998 289.3
[M+Na]+ 846.56192 292.4
[M-H]- 822.56542 282.7
[M+NH4]+ 841.60652 294.9
[M+K]+ 862.53586 295.2
[M+H-H2O]+ 806.56996 278.4
[M+HCOO]- 868.57090 286.0
[M+CH3COO]- 882.58655 298.9
[M+Na-2H]- 844.54737 267.3
[M]+ 823.57215 285.6
[M]- 823.57325 285.6
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.