CID 72950

Miramistin ion

Structural Information

Molecular Formula
C26H47N2O
SMILES
CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C26H46N2O/c1-4-5-6-7-8-9-10-11-12-13-17-21-26(29)27-22-18-23-28(2,3)24-25-19-15-14-16-20-25/h14-16,19-20H,4-13,17-18,21-24H2,1-3H3/p+1
InChIKey
YEAYHNRJRKXWNV-UHFFFAOYSA-O
Compound name
benzyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

41
References

294
Patents

403.36884 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.37612 210.6
[M+Na]+ 426.35806 209.6
[M-H]- 402.36156 212.6
[M+NH4]+ 421.40266 221.4
[M+K]+ 442.33200 199.4
[M+H-H2O]+ 386.36610 204.0
[M+HCOO]- 448.36704 230.2
[M+CH3COO]- 462.38269 229.6
[M+Na-2H]- 424.34351 212.6
[M]+ 403.36829 214.8
[M]- 403.36939 214.8
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