CID 52923815

Pc(o-20:0/14:1(9z))

Structural Information

Molecular Formula
C42H85NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-17-15-13-11-9-7-2/h13,15,41H,6-12,14,16-40H2,1-5H3/p+1/b15-13-/t41-/m1/s1
InChIKey
KXGWGPVSNKQXRB-XTSQRIEGSA-O
Compound name
2-[hydroxy-[(2R)-3-icosoxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.6064 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.61368 287.8
[M+Na]+ 769.59562 288.9
[M-H]- 745.59912 278.5
[M+NH4]+ 764.64022 293.3
[M+K]+ 785.56956 291.7
[M+H-H2O]+ 729.60366 272.0
[M+HCOO]- 791.60460 294.7
[M+CH3COO]- 805.62025 287.1
[M+Na-2H]- 767.58107 265.7
[M]+ 746.60585 285.4
[M]- 746.60695 285.4
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.