CID 52924033

Pc(p-20:0/22:2(13z,16z))

Structural Information

Molecular Formula
C50H97NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,42,45,49H,6-13,15,17-19,21,23-41,43-44,46-48H2,1-5H3/p+1/b16-14-,22-20-,45-42-/t49-/m1/s1
InChIKey
OUWWJPQCYVQAIS-RXSIRLJRSA-O
Compound name
2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

854.70026 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.70754 308.2
[M+Na]+ 877.68948 309.1
[M-H]- 853.69298 297.6
[M+NH4]+ 872.73408 314.3
[M+K]+ 893.66342 314.3
[M+H-H2O]+ 837.69752 291.8
[M+HCOO]- 899.69846 313.8
[M+CH3COO]- 913.71411 305.2
[M+Na-2H]- 875.67493 284.1
[M]+ 854.69971 306.1
[M]- 854.70081 306.1
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.