CID 3006786

Chembl1183544

Structural Information

Molecular Formula
C23H46NO4
SMILES
CCCCCC(CCCCC)OC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C
InChI
InChI=1S/C23H46NO4/c1-8-10-12-14-20(15-13-11-9-2)27-23(26)17-21(18-24(5,6)7)28-22(25)16-19(3)4/h19-21H,8-18H2,1-7H3/q+1/t21-/m1/s1
InChIKey
XUSRHDTWMWPAKH-OAQYLSRUSA-N
Compound name
trimethyl-[(2R)-2-(3-methylbutanoyloxy)-4-oxo-4-undecan-6-yloxybutyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.34268 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34996 215.2
[M+Na]+ 423.33190 225.0
[M-H]- 399.33540 214.1
[M+NH4]+ 418.37650 224.3
[M+K]+ 439.30584 221.2
[M+H-H2O]+ 383.33994 212.9
[M+HCOO]- 445.34088 222.7
[M+CH3COO]- 459.35653 227.0
[M+Na-2H]- 421.31735 207.2
[M]+ 400.34213 216.2
[M]- 400.34323 216.2
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.