CID 101385163

Peipc

Structural Information

Molecular Formula
C44H79NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC1C(O1)/C=C/2\C(C(CC2=O)O)C/C=C\CCCCC
InChI
InChI=1S/C44H78NO11P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-28-43(48)52-34-36(35-54-57(50,51)53-31-30-45(3,4)5)55-44(49)29-25-27-41-42(56-41)32-38-37(39(46)33-40(38)47)26-23-21-13-11-9-7-2/h21,23,32,36-37,39,41-42,46H,6-20,22,24-31,33-35H2,1-5H3/p+1/b23-21-,38-32+/t36-,37?,39?,41?,42?/m1/s1
InChIKey
JRFNLYFCYVJQMF-PTTMIBEUSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-[4-[3-[(E)-[3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentylidene]methyl]oxiran-2-yl]butanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

828.53906 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.54634 289.8
[M+Na]+ 851.52828 296.3
[M-H]- 827.53178 289.6
[M+NH4]+ 846.57288 301.0
[M+K]+ 867.50222 294.9
[M+H-H2O]+ 811.53632 279.3
[M+HCOO]- 873.53726 305.2
[M+CH3COO]- 887.55291 293.2
[M+Na-2H]- 849.51373 270.6
[M]+ 828.53851 296.1
[M]- 828.53961 296.1
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.