CID 52923925

Pc(p-18:0/13:0)

Structural Information

Molecular Formula
C39H79NO7P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C39H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40(3,4)5)47-39(41)32-30-28-26-24-17-15-13-11-9-7-2/h31,34,38H,6-30,32-33,35-37H2,1-5H3/p+1/b34-31-/t38-/m1/s1
InChIKey
PRUOUCHGERCBQA-WBXWDXDJSA-O
Compound name
2-[hydroxy-[(2R)-3-[(Z)-octadec-1-enoxy]-2-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.5594 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.56668 277.9
[M+Na]+ 727.54862 279.7
[M-H]- 703.55212 269.8
[M+NH4]+ 722.59322 283.6
[M+K]+ 743.52256 281.1
[M+H-H2O]+ 687.55666 262.5
[M+HCOO]- 749.55760 286.0
[M+CH3COO]- 763.57325 279.0
[M+Na-2H]- 725.53407 257.1
[M]+ 704.55885 275.5
[M]- 704.55995 275.5
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.