CID 52926256

Ps(p-20:0/19:1(9z))

Structural Information

Molecular Formula
C45H86NO9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCCC
InChI
InChI=1S/C45H86NO9P/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/h20,23,36,38,42-43H,3-19,21-22,24-35,37,39-41,46H2,1-2H3,(H,48,49)(H,50,51)/b23-20-,38-36-/t42-,43+/m1/s1
InChIKey
SGCUIMBPOUIRNM-JPBOENFQSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-icos-1-enoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

815.604 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.61128 292.5
[M+Na]+ 838.59322 293.9
[M-H]- 814.59672 283.7
[M+NH4]+ 833.63782 297.2
[M+K]+ 854.56716 297.7
[M+H-H2O]+ 798.60126 281.5
[M+HCOO]- 860.60220 287.0
[M+CH3COO]- 874.61785 299.6
[M+Na-2H]- 836.57867 269.3
[M]+ 815.60345 289.2
[M]- 815.60455 289.2
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.