CID 52926206

Ps(p-16:0/22:0)

Structural Information

Molecular Formula
C44H86NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C44H86NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h35,37,41-42H,3-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/b37-35-/t41-,42+/m1/s1
InChIKey
DRFZOBWAMDOPNO-VWDJJHQOSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(Z)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.604 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.61128 291.7
[M+Na]+ 826.59322 292.6
[M-H]- 802.59672 282.4
[M+NH4]+ 821.63782 296.0
[M+K]+ 842.56716 296.5
[M+H-H2O]+ 786.60126 280.7
[M+HCOO]- 848.60220 285.7
[M+CH3COO]- 862.61785 298.2
[M+Na-2H]- 824.57867 268.3
[M]+ 803.60345 288.4
[M]- 803.60455 288.4
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.