CID 131822185

Chebi:185023

Structural Information

Molecular Formula
C49H95O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C49H95O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,47H,3-17,19,21-46H2,1-2H3,(H2,52,53,54)/b20-18-/t47-/m1/s1
InChIKey
CRZJHIATZSUGKD-KDNXRFBZSA-N
Compound name
[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-phosphonooxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

842.67645 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.68373 304.5
[M+Na]+ 865.66567 303.8
[M-H]- 841.66917 289.6
[M+NH4]+ 860.71027 308.4
[M+K]+ 881.63961 310.5
[M+H-H2O]+ 825.67371 293.8
[M+HCOO]- 887.67465 302.0
[M+CH3COO]- 901.69030 303.5
[M+Na-2H]- 863.65112 279.4
[M]+ 842.67590 303.8
[M]- 842.67700 303.8
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.