CID 177978

Escalol hp

Structural Information

Molecular Formula
C26H48N3O
SMILES
CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C26H47N3O/c1-6-7-8-9-10-11-12-13-14-15-22-29(4,5)23-16-21-27-26(30)24-17-19-25(20-18-24)28(2)3/h17-20H,6-16,21-23H2,1-5H3/p+1
InChIKey
UBWOWURXGKQWJC-UHFFFAOYSA-O
Compound name
3-[[4-(dimethylamino)benzoyl]amino]propyl-dodecyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

298
Patents

418.37973 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.38701 212.2
[M+Na]+ 441.36895 221.1
[M+NH4]+ 436.41355 218.8
[M+K]+ 457.34289 213.3
[M-H]- 417.37245 216.8
[M+Na-2H]- 439.35440 216.4
[M]+ 418.37918 215.0
[M]- 418.38028 215.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe