CID 52923997

Pc(p-20:0/17:2(9z,12z))

Structural Information

Molecular Formula
C45H87NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C45H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46(3,4)5)53-45(47)38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h13,15,19,21,37,40,44H,6-12,14,16-18,20,22-36,38-39,41-43H2,1-5H3/p+1/b15-13-,21-19-,40-37-/t44-/m1/s1
InChIKey
CMXVZLDXNTVNKR-TZYRJPHESA-O
Compound name
2-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-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

784.622 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.62928 292.8
[M+Na]+ 807.61122 294.6
[M-H]- 783.61472 284.0
[M+NH4]+ 802.65582 298.9
[M+K]+ 823.58516 297.7
[M+H-H2O]+ 767.61926 276.9
[M+HCOO]- 829.62020 300.2
[M+CH3COO]- 843.63585 292.2
[M+Na-2H]- 805.59667 270.6
[M]+ 784.62145 290.2
[M]- 784.62255 290.2
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.