CID 52924027

Pc(p-20:0/21:0)

Structural Information

Molecular Formula
C49H99NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C49H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h41,44,48H,6-40,42-43,45-47H2,1-5H3/p+1/b44-41-/t48-/m1/s1
InChIKey
YQYWCRCOGXUGDQ-PBRQITLBSA-O
Compound name
2-[[(2R)-2-henicosanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.71594 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.72322 309.8
[M+Na]+ 867.70516 309.7
[M-H]- 843.70866 297.9
[M+NH4]+ 862.74976 315.3
[M+K]+ 883.67910 315.4
[M+H-H2O]+ 827.71320 293.4
[M+HCOO]- 889.71414 314.1
[M+CH3COO]- 903.72979 305.3
[M+Na-2H]- 865.69061 285.0
[M]+ 844.71539 308.0
[M]- 844.71649 308.0
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.