CID 6912887

Dtxsid00893090

Structural Information

Molecular Formula
C27H48N
SMILES
CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C27H48N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h11-12,19-21,23-24H,4-10,13-18,22,25-26H2,1-3H3/q+1/b12-11-
InChIKey
YQALICYOSWOYEG-QXMHVHEDSA-N
Compound name
benzyl-dimethyl-[(Z)-octadec-9-enyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2714
Patents

386.37866 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.38594 208.8
[M+Na]+ 409.36788 208.8
[M-H]- 385.37138 210.7
[M+NH4]+ 404.41248 220.9
[M+K]+ 425.34182 197.3
[M+H-H2O]+ 369.37592 202.5
[M+HCOO]- 431.37686 227.8
[M+CH3COO]- 445.39251 225.5
[M+Na-2H]- 407.35333 210.8
[M]+ 386.37811 213.4
[M]- 386.37921 213.4
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