CID 3006775

Chembl1179329

Structural Information

Molecular Formula
C29H58NO4
SMILES
CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCC
InChI
InChI=1S/C29H58NO4/c1-6-8-10-12-14-16-18-20-22-24-33-29(32)25-27(26-30(3,4)5)34-28(31)23-21-19-17-15-13-11-9-7-2/h27H,6-26H2,1-5H3/q+1/t27-/m1/s1
InChIKey
FQTBHPMSCZKMIQ-HHHXNRCGSA-N
Compound name
trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.43658 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.44386 239.7
[M+Na]+ 507.42580 247.3
[M-H]- 483.42930 233.2
[M+NH4]+ 502.47040 245.3
[M+K]+ 523.39974 244.8
[M+H-H2O]+ 467.43384 235.3
[M+HCOO]- 529.43478 249.4
[M+CH3COO]- 543.45043 243.0
[M+Na-2H]- 505.41125 227.3
[M]+ 484.43603 239.7
[M]- 484.43713 239.7
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.