CID 3006772

Chembl1179331

Structural Information

Molecular Formula
C27H54NO4
SMILES
CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC
InChI
InChI=1S/C27H54NO4/c1-6-8-10-12-13-14-15-16-17-18-20-22-31-27(30)23-25(24-28(3,4)5)32-26(29)21-19-11-9-7-2/h25H,6-24H2,1-5H3/q+1/t25-/m1/s1
InChIKey
ALMREGQGMIGHRH-RUZDIDTESA-N
Compound name
[(2R)-2-heptanoyloxy-4-oxo-4-tridecoxybutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.40527 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.41255 232.4
[M+Na]+ 479.39449 240.4
[M-H]- 455.39799 226.7
[M+NH4]+ 474.43909 238.1
[M+K]+ 495.36843 237.1
[M+H-H2O]+ 439.40253 228.3
[M+HCOO]- 501.40347 242.9
[M+CH3COO]- 515.41912 237.3
[M+Na-2H]- 477.37994 221.0
[M]+ 456.40472 232.7
[M]- 456.40582 232.7
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.