CID 3006784

Chembl1179338

Structural Information

Molecular Formula
C27H54NO4
SMILES
CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)C(C)CCCC
InChI
InChI=1S/C27H54NO4/c1-7-9-11-12-13-14-15-16-17-18-19-21-31-26(29)22-25(23-28(4,5)6)32-27(30)24(3)20-10-8-2/h24-25H,7-23H2,1-6H3/q+1/t24?,25-/m1/s1
InChIKey
SOZRGEZAJBRNEN-WUBHUQEYSA-N
Compound name
trimethyl-[(2R)-2-(2-methylhexanoyloxy)-4-oxo-4-tridecoxybutyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.40527 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.41255 231.2
[M+Na]+ 479.39449 239.7
[M-H]- 455.39799 227.0
[M+NH4]+ 474.43909 238.5
[M+K]+ 495.36843 237.0
[M+H-H2O]+ 439.40253 227.7
[M+HCOO]- 501.40347 239.4
[M+CH3COO]- 515.41912 237.9
[M+Na-2H]- 477.37994 220.5
[M]+ 456.40472 231.6
[M]- 456.40582 231.6
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.