CID 52926260

Ps(p-20:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C46H84NO9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H84NO9P/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/h12,14,18,20,24,26,37,39,43-44H,3-11,13,15-17,19,21-23,25,27-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b14-12-,20-18-,26-24-,39-37-/t43-,44+/m1/s1
InChIKey
ZGYOYAMSSOHSBN-UKPLKVBFSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.5884 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.59568 291.3
[M+Na]+ 848.57762 293.8
[M-H]- 824.58112 283.8
[M+NH4]+ 843.62222 296.6
[M+K]+ 864.55156 297.0
[M+H-H2O]+ 808.58566 280.3
[M+HCOO]- 870.58660 287.1
[M+CH3COO]- 884.60225 300.0
[M+Na-2H]- 846.56307 268.8
[M]+ 825.58785 287.7
[M]- 825.58895 287.7
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.