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
2
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 284.9
[M+Na]+ 778.60848 286.1
[M-H]- 754.61198 272.4
[M+NH4]+ 773.65308 284.1
[M+K]+ 794.58242 290.0
[M+H-H2O]+ 738.61652 272.2
[M+HCOO]- 800.61746 280.7
[M+CH3COO]- 814.63311 290.5
[M+Na-2H]- 776.59393 261.5
[M]+ 755.61871 278.9
[M]- 755.61981 278.9
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.