CID 126457739

Lmsp02050011

Structural Information

Molecular Formula
C44H86NO6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C44H86NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(47)45-42(41-51-52(48,49)50)43(46)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,42-43,46H,3-16,19-36,38,40-41H2,1-2H3,(H,45,47)(H2,48,49,50)/b18-17-,39-37+/t42-,43+/m0/s1
InChIKey
GLKCYFNEMOJHTR-BWFPRIDFSA-N
Compound name
[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.61926 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.62654 286.4
[M+Na]+ 778.60848 290.0
[M+NH4]+ 773.65308 289.0
[M+K]+ 794.58242 290.1
[M-H]- 754.61198 274.7
[M+Na-2H]- 776.59393 284.5
[M]+ 755.61871 284.2
[M]- 755.61981 284.2
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.