CID 52929784

18:0/15-hete-pe

Structural Information

Molecular Formula
C43H78NO9P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)O
InChI
InChI=1S/C43H78NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,45H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40-,41+/m0/s1
InChIKey
ICSHQSNRXGUFHT-AQLFUWFLSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

783.54144 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.54872 282.6
[M+Na]+ 806.53066 285.6
[M-H]- 782.53416 276.3
[M+NH4]+ 801.57526 287.9
[M+K]+ 822.50460 287.5
[M+H-H2O]+ 766.53870 271.8
[M+HCOO]- 828.53964 279.6
[M+CH3COO]- 842.55529 291.6
[M+Na-2H]- 804.51611 261.2
[M]+ 783.54089 278.4
[M]- 783.54199 278.4
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.