CID 447775

1p6d

Structural Information

Molecular Formula
C21H43NO7P
SMILES
CCCCCC(=O)OC[C@H](CCP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
InChI
InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/p+1/t19-/m0/s1
InChIKey
BRTDPJPTKQNAET-IBGZPJMESA-O
Compound name
2-[[(3S)-3,4-di(hexanoyloxy)butyl]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

452.2777 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.28498 213.7
[M+Na]+ 475.26692 219.5
[M-H]- 451.27042 214.0
[M+NH4]+ 470.31152 221.6
[M+K]+ 491.24086 214.0
[M+H-H2O]+ 435.27496 201.2
[M+HCOO]- 497.27590 226.8
[M+CH3COO]- 511.29155 229.0
[M+Na-2H]- 473.25237 201.6
[M]+ 452.27715 211.9
[M]- 452.27825 211.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe