CID 202047

Truxylonium

Structural Information

Molecular Formula
C38H56N2O4
SMILES
C[N+]1(CCCCC1)CCCCOC(=O)C2C(C(C2C3=CC=CC=C3)C(=O)OCCCC[N+]4(CCCCC4)C)C5=CC=CC=C5
InChI
InChI=1S/C38H56N2O4/c1-39(23-11-5-12-24-39)27-15-17-29-43-37(41)35-33(31-19-7-3-8-20-31)36(34(35)32-21-9-4-10-22-32)38(42)44-30-18-16-28-40(2)25-13-6-14-26-40/h3-4,7-10,19-22,33-36H,5-6,11-18,23-30H2,1-2H3/q+2
InChIKey
VNSWASIXLQISRD-UHFFFAOYSA-N
Compound name
bis[4-(1-methylpiperidin-1-ium-1-yl)butyl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.424 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.43128 258.7
[M+Na]+ 627.41322 252.4
[M-H]- 603.41672 265.7
[M+NH4]+ 622.45782 253.4
[M+K]+ 643.38716 239.3
[M+H-H2O]+ 587.42126 242.9
[M+HCOO]- 649.42220 261.6
[M+CH3COO]- 663.43785 246.5
[M+Na-2H]- 625.39867 254.1
[M]+ 604.42345 258.5
[M]- 604.42455 258.5
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

No patent data available for this compound.