CID 105491

Isostearaminopropalkonium chloride

Structural Information

Molecular Formula
C30H55N2O
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C30H54N2O/c1-28(2)21-16-13-11-9-7-5-6-8-10-12-14-19-24-30(33)31-25-20-26-32(3,4)27-29-22-17-15-18-23-29/h15,17-18,22-23,28H,5-14,16,19-21,24-27H2,1-4H3/p+1
InChIKey
CGTAKBAGTGAAJN-UHFFFAOYSA-O
Compound name
benzyl-dimethyl-[3-(16-methylheptadecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

229
Patents

459.43143 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.43871 228.8
[M+Na]+ 482.42065 226.0
[M-H]- 458.42415 230.1
[M+NH4]+ 477.46525 237.3
[M+K]+ 498.39459 215.3
[M+H-H2O]+ 442.42869 221.6
[M+HCOO]- 504.42963 246.1
[M+CH3COO]- 518.44528 242.0
[M+Na-2H]- 480.40610 227.6
[M]+ 459.43088 233.8
[M]- 459.43198 233.8
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