CID 1338

402-40-4

Structural Information

Molecular Formula
C27H38N2O
SMILES
C[N+](C)(CC=C)C1=CC=C(C=C1)CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C
InChI
InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
InChIKey
ZAEXMNKDGJNLTA-UHFFFAOYSA-N
Compound name
[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

159
References

43
Patents

406.2984 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.30568 203.8
[M+Na]+ 429.28762 206.4
[M-H]- 405.29112 211.8
[M+NH4]+ 424.33222 214.9
[M+K]+ 445.26156 190.2
[M+H-H2O]+ 389.29566 199.9
[M+HCOO]- 451.29660 223.8
[M+CH3COO]- 465.31225 225.3
[M+Na-2H]- 427.27307 210.4
[M]+ 406.29785 204.6
[M]- 406.29895 204.6
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