CID 3006773

Chembl1183528

Structural Information

Molecular Formula
C28H56NO4
SMILES
CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCC
InChI
InChI=1S/C28H56NO4/c1-6-8-10-12-13-14-15-16-17-19-21-23-32-28(31)24-26(25-29(3,4)5)33-27(30)22-20-18-11-9-7-2/h26H,6-25H2,1-5H3/q+1/t26-/m1/s1
InChIKey
UFEHOGGZRABBBK-AREMUKBSSA-N
Compound name
trimethyl-[(2R)-2-octanoyloxy-4-oxo-4-tridecoxybutyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.42093 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.42821 236.0
[M+Na]+ 493.41015 243.9
[M-H]- 469.41365 230.0
[M+NH4]+ 488.45475 241.7
[M+K]+ 509.38409 241.0
[M+H-H2O]+ 453.41819 231.8
[M+HCOO]- 515.41913 246.2
[M+CH3COO]- 529.43478 240.1
[M+Na-2H]- 491.39560 224.1
[M]+ 470.42038 236.2
[M]- 470.42148 236.2
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

No patent data available for this compound.