CID 3057127

V 405

Structural Information

Molecular Formula
C34H40NO4
SMILES
CCCC(=O)OCC(C1=CC=CC=C1)C(=O)OC2CC3CCC(C2)[N+]3(C)CC4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C34H40NO4/c1-3-10-33(36)38-24-32(28-13-8-5-9-14-28)34(37)39-31-21-29-19-20-30(22-31)35(29,2)23-25-15-17-27(18-16-25)26-11-6-4-7-12-26/h4-9,11-18,29-32H,3,10,19-24H2,1-2H3/q+1
InChIKey
JUWSEEXEYCOLAE-UHFFFAOYSA-N
Compound name
[3-[[8-methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.2957 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.30298 238.7
[M+Na]+ 549.28492 238.1
[M-H]- 525.28842 246.9
[M+NH4]+ 544.32952 246.0
[M+K]+ 565.25886 226.7
[M+H-H2O]+ 509.29296 228.7
[M+HCOO]- 571.29390 248.7
[M+CH3COO]- 585.30955 239.0
[M+Na-2H]- 547.27037 235.2
[M]+ 526.29515 236.5
[M]- 526.29625 236.5
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.