CID 52926255

Ps(p-20:0/19:0)

Structural Information

Molecular Formula
C45H88NO9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C45H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-52-39-42(40-53-56(50,51)54-41-43(46)45(48)49)55-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h36,38,42-43H,3-35,37,39-41,46H2,1-2H3,(H,48,49)(H,50,51)/b38-36-/t42-,43+/m1/s1
InChIKey
ZZTHAFWDWNVSSV-AXCWTPSXSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-icos-1-enoxy]-2-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.6197 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.62698 294.8
[M+Na]+ 840.60892 295.5
[M-H]- 816.61242 285.2
[M+NH4]+ 835.65352 299.1
[M+K]+ 856.58286 299.8
[M+H-H2O]+ 800.61696 283.7
[M+HCOO]- 862.61790 288.4
[M+CH3COO]- 876.63355 300.7
[M+Na-2H]- 838.59437 271.1
[M]+ 817.61915 291.6
[M]- 817.62025 291.6
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.