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 213.3
[M+Na]+ 441.36895 212.6
[M-H]- 417.37245 217.1
[M+NH4]+ 436.41355 224.1
[M+K]+ 457.34289 204.0
[M+H-H2O]+ 401.37699 206.4
[M+HCOO]- 463.37793 234.5
[M+CH3COO]- 477.39358 238.8
[M+Na-2H]- 439.35440 214.5
[M]+ 418.37918 218.3
[M]- 418.38028 218.3
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