CID 52923967

Pc(p-18:0/21:0)

Structural Information

Molecular Formula
C47H95NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C47H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h39,42,46H,6-38,40-41,43-45H2,1-5H3/p+1/b42-39-/t46-/m1/s1
InChIKey
AWDKHLRDVTYPRP-SUCXLRAGSA-O
Compound name
2-[[(2R)-2-henicosanoyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.68463 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.69191 303.6
[M+Na]+ 839.67385 303.8
[M-H]- 815.67735 292.5
[M+NH4]+ 834.71845 309.1
[M+K]+ 855.64779 308.7
[M+H-H2O]+ 799.68189 287.4
[M+HCOO]- 861.68283 308.6
[M+CH3COO]- 875.69848 300.2
[M+Na-2H]- 837.65930 279.6
[M]+ 816.68408 301.7
[M]- 816.68518 301.7
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.