CID 198953

N 830

Structural Information

Molecular Formula
C29H38NO2
SMILES
CC[N+]1(C2CCC1CC(C2)OC(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C5CCCCC5
InChI
InChI=1S/C29H38NO2/c1-2-30(21-22-13-15-24(16-14-22)23-9-5-3-6-10-23)26-17-18-27(30)20-28(19-26)32-29(31)25-11-7-4-8-12-25/h4,7-8,11-16,23,26-28H,2-3,5-6,9-10,17-21H2,1H3/q+1
InChIKey
YSRIMHBXHOOYJQ-UHFFFAOYSA-N
Compound name
[8-[(4-cyclohexylphenyl)methyl]-8-ethyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.29025 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.29753 214.2
[M+Na]+ 455.27947 214.0
[M-H]- 431.28297 222.1
[M+NH4]+ 450.32407 225.8
[M+K]+ 471.25341 201.7
[M+H-H2O]+ 415.28751 204.7
[M+HCOO]- 477.28845 223.5
[M+CH3COO]- 491.30410 221.9
[M+Na-2H]- 453.26492 211.9
[M]+ 432.28970 205.5
[M]- 432.29080 205.5
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.