CID 167760

Tocris-0609

Structural Information

Molecular Formula
C23H46NO4
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1/t21-/m1/s1
InChIKey
XOMRRQXKHMYMOC-OAQYLSRUSA-O
Compound name
[(2R)-3-carboxy-2-hexadecanoyloxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

582
References

7398
Patents

400.34268 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34996 216.2
[M+Na]+ 423.33190 223.9
[M-H]- 399.33540 211.5
[M+NH4]+ 418.37650 219.7
[M+K]+ 439.30584 219.1
[M+H-H2O]+ 383.33994 203.8
[M+HCOO]- 445.34088 226.6
[M+CH3COO]- 459.35653 223.7
[M+Na-2H]- 421.31735 205.9
[M]+ 400.34213 215.7
[M]- 400.34323 215.7
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

patents stripe