CID 52926155

Ps(o-20:0/22:1(11z))

Structural Information

Molecular Formula
C48H94NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C48H94NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h21,23,45-46H,3-20,22,24-44,49H2,1-2H3,(H,51,52)(H,53,54)/b23-21-/t45-,46+/m1/s1
InChIKey
YTBBYJLQETZTFX-YDSXGUOBSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.6666 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.67388 303.9
[M+Na]+ 882.65582 304.2
[M-H]- 858.65932 293.2
[M+NH4]+ 877.70042 308.3
[M+K]+ 898.62976 309.7
[M+H-H2O]+ 842.66386 292.6
[M+HCOO]- 904.66480 296.4
[M+CH3COO]- 918.68045 308.3
[M+Na-2H]- 880.64127 279.1
[M]+ 859.66605 301.3
[M]- 859.66715 301.3
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.