CID 52926200

Ps(p-16:0/20:0)

Structural Information

Molecular Formula
C42H82NO9P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C42H82NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,35,39-40H,3-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b35-33-/t39-,40+/m1/s1
InChIKey
GIONAPQXCTWOFO-AFPNGVDTSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.5727 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.57998 285.4
[M+Na]+ 798.56192 286.7
[M-H]- 774.56542 276.9
[M+NH4]+ 793.60652 289.8
[M+K]+ 814.53586 289.7
[M+H-H2O]+ 758.56996 274.6
[M+HCOO]- 820.57090 280.2
[M+CH3COO]- 834.58655 293.0
[M+Na-2H]- 796.54737 262.8
[M]+ 775.57215 281.9
[M]- 775.57325 281.9
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.